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

C32H35FN6O3 — CID 139553422

IUPAC1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccc(F)cc4)CN3)C2)cc1
InChIInChI=1S/C32H35FN6O3/c1-38-29-12-5-21(14-27(29)36-37-38)17-35-31(40)30-15-22(13-20-3-10-26(42-2)11-4-20)19-39(30)32(41)28-16-24(18-34-28)23-6-8-25(33)9-7-23/h3-12,14,22,24,28,30,34H,13,15-19H2,1-2H3,(H,35,40)
InChIKeyUGUGRVDXEUCATA-UHFFFAOYSA-N
MW570.67 g/mol
LogP3.34
Rot. Bonds8

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

1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139553422) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID139553422
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Name1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccc(F)cc4)CN3)C2)cc1
InChIInChI=1S/C32H35FN6O3/c1-38-29-12-5-21(14-27(29)36-37-38)17-35-31(40)30-15-22(13-20-3-10-26(42-2)11-4-20)19-39(30)32(41)28-16-24(18-34-28)23-6-8-25(33)9-7-23/h3-12,14,22,24,28,30,34H,13,15-19H2,1-2H3,(H,35,40)
InChIKeyUGUGRVDXEUCATA-UHFFFAOYSA-N
XLogP3.34
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139553422) is 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccc(F)cc4)CN3)C2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UGUGRVDXEUCATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-38-29-12-5-21(14-27(29)36-37-38)17-35-31(40)30-15-22(13-20-3-10-26(42-2)11-4-20)19-39(30)32(41)28-16-24(18-34-28)23-6-8-25(33)9-7-23/h3-12,14,22,24,28,30,34H,13,15-19H2,1-2H3,(H,35,40).
What are the key properties of 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).