4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C126H141FN26O13 — CID 167641672

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(Oc4ccccc4)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4)CN3)C2)cc1F.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccncc4)CN3)C2)cc1
InChIInChI=1S/C32H35FN6O3.C32H36N6O4.2C31H35N7O3/c1-38-28-10-8-21(14-26(28)36-37-38)17-35-31(40)29-15-22(12-20-9-11-30(42-2)25(33)13-20)19-39(29)32(41)27-16-24(18-34-27)23-6-4-3-5-7-23;1-37-29-13-10-22(15-27(29)35-36-37)18-34-31(39)30-16-23(14-21-8-11-24(41-2)12-9-21)20-38(30)32(40)28-17-26(19-33-28)42-25-6-4-3-5-7-25;1-37-28-8-5-21(14-26(28)35-36-37)17-34-30(39)29-15-22(13-20-3-6-25(41-2)7-4-20)19-38(29)31(40)27-16-24(18-33-27)23-9-11-32-12-10-23;1-37-28-10-7-21(13-26(28)35-36-37)16-34-30(39)29-14-22(12-20-5-8-25(41-2)9-6-20)19-38(29)31(40)27-15-24(18-33-27)23-4-3-11-32-17-23/h3-11,13-14,22,24,27,29,34H,12,15-19H2,1-2H3,(H,35,40);3-13,15,23,26,28,30,33H,14,16-20H2,1-2H3,(H,34,39);3-12,14,22,24,27,29,33H,13,15-19H2,1-2H3,(H,34,39);3-11,13,17,22,24,27,29,33H,12,14-16,18-19H2,1-2H3,(H,34,39)
InChIKeyPGARVLNEPHZAHJ-UHFFFAOYSA-N
MW2246.68 g/mol
LogP11.39
Rot. Bonds33

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 167641672) has the molecular formula C126H141FN26O13 and a molecular weight of 2246.68 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID167641672
Molecular FormulaC126H141FN26O13
Molecular Weight2246.68 g/mol
Exact Mass2245.12
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(Oc4ccccc4)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4)CN3)C2)cc1F.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccncc4)CN3)C2)cc1
InChIInChI=1S/C32H35FN6O3.C32H36N6O4.2C31H35N7O3/c1-38-28-10-8-21(14-26(28)36-37-38)17-35-31(40)29-15-22(12-20-9-11-30(42-2)25(33)13-20)19-39(29)32(41)27-16-24(18-34-27)23-6-4-3-5-7-23;1-37-29-13-10-22(15-27(29)35-36-37)18-34-31(39)30-16-23(14-21-8-11-24(41-2)12-9-21)20-38(30)32(40)28-17-26(19-33-28)42-25-6-4-3-5-7-25;1-37-28-8-5-21(14-26(28)35-36-37)17-34-30(39)29-15-22(13-20-3-6-25(41-2)7-4-20)19-38(29)31(40)27-16-24(18-33-27)23-9-11-32-12-10-23;1-37-28-10-7-21(13-26(28)35-36-37)16-34-30(39)29-14-22(12-20-5-8-25(41-2)9-6-20)19-38(29)31(40)27-15-24(18-33-27)23-4-3-11-32-17-23/h3-11,13-14,22,24,27,29,34H,12,15-19H2,1-2H3,(H,35,40);3-13,15,23,26,28,30,33H,14,16-20H2,1-2H3,(H,34,39);3-12,14,22,24,27,29,33H,13,15-19H2,1-2H3,(H,34,39);3-11,13,17,22,24,27,29,33H,12,14-16,18-19H2,1-2H3,(H,34,39)
InChIKeyPGARVLNEPHZAHJ-UHFFFAOYSA-N
XLogP11.39
TPSA440.53 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002246.68
LogP ≤ 511.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 167641672) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(Oc4ccccc4)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4)CN3)C2)cc1F.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cccnc4)CN3)C2)cc1.COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccncc4)CN3)C2)cc1.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PGARVLNEPHZAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O3.C32H36N6O4.2C31H35N7O3/c1-38-28-10-8-21(14-26(28)36-37-38)17-35-31(40)29-15-22(12-20-9-11-30(42-2)25(33)13-20)19-39(29)32(41)27-16-24(18-34-27)23-6-4-3-5-7-23;1-37-29-13-10-22(15-27(29)35-36-37)18-34-31(39)30-16-23(14-21-8-11-24(41-2)12-9-21)20-38(30)32(40)28-17-26(19-33-28)42-25-6-4-3-5-7-25;1-37-28-8-5-21(14-26(28)35-36-37)17-34-30(39)29-15-22(13-20-3-6-25(41-2)7-4-20)19-38(29)31(40)27-16-24(18-33-27)23-9-11-32-12-10-23;1-37-28-10-7-21(13-26(28)35-36-37)16-34-30(39)29-14-22(12-20-5-8-25(41-2)9-6-20)19-38(29)31(40)27-15-24(18-33-27)23-4-3-11-32-17-23/h3-11,13-14,22,24,27,29,34H,12,15-19H2,1-2H3,(H,35,40);3-13,15,23,26,28,30,33H,14,16-20H2,1-2H3,(H,34,39);3-12,14,22,24,27,29,33H,13,15-19H2,1-2H3,(H,34,39);3-11,13,17,22,24,27,29,33H,12,14-16,18-19H2,1-2H3,(H,34,39).
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 2246.68 g/mol, XLogP of 11.39, 33 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenoxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-3-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-pyridin-4-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167641672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).