4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C32H34F3N7O3 — CID 153347134

IUPAC4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cnccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H34F3N7O3/c1-41-28-8-5-20(12-26(28)39-40-41)15-38-30(43)29-13-21(11-19-3-6-23(45-2)7-4-19)18-42(29)31(44)27-14-22(16-37-27)24-17-36-10-9-25(24)32(33,34)35/h3-10,12,17,21-22,27,29,37H,11,13-16,18H2,1-2H3,(H,38,43)
InChIKeyHNUSWFHBYYQLIC-UHFFFAOYSA-N
MW621.66 g/mol
LogP3.61
Rot. Bonds8

About 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 153347134) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID153347134
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC Name4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cnccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H34F3N7O3/c1-41-28-8-5-20(12-26(28)39-40-41)15-38-30(43)29-13-21(11-19-3-6-23(45-2)7-4-19)18-42(29)31(44)27-14-22(16-37-27)24-17-36-10-9-25(24)32(33,34)35/h3-10,12,17,21-22,27,29,37H,11,13-16,18H2,1-2H3,(H,38,43)
InChIKeyHNUSWFHBYYQLIC-UHFFFAOYSA-N
XLogP3.61
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 153347134) is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4cnccc4C(F)(F)F)CN3)C2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is HNUSWFHBYYQLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-41-28-8-5-20(12-26(28)39-40-41)15-38-30(43)29-13-21(11-19-3-6-23(45-2)7-4-19)18-42(29)31(44)27-14-22(16-37-27)24-17-36-10-9-25(24)32(33,34)35/h3-10,12,17,21-22,27,29,37H,11,13-16,18H2,1-2H3,(H,38,43).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 621.66 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153347134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).