4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C32H36F3N7O3 — CID 139553302

IUPAC4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H36F3N7O3/c1-41-27-10-7-20(13-25(27)39-40-41)16-38-30(43)28-14-21(12-19-5-8-23(45-2)9-6-19)18-42(28)31(44)26-15-22(17-37-26)24-4-3-11-36-29(24)32(33,34)35/h3-6,8-9,11,13,21-22,26,28,37H,7,10,12,14-18H2,1-2H3,(H,38,43)
InChIKeyJRKIRNSNKZUNQA-UHFFFAOYSA-N
MW623.68 g/mol
LogP3.29
Rot. Bonds8

About 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553302) has the molecular formula C32H36F3N7O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID139553302
Molecular FormulaC32H36F3N7O3
Molecular Weight623.68 g/mol
Exact Mass623.28
IUPAC Name4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H36F3N7O3/c1-41-27-10-7-20(13-25(27)39-40-41)16-38-30(43)28-14-21(12-19-5-8-23(45-2)9-6-19)18-42(28)31(44)26-15-22(17-37-26)24-4-3-11-36-29(24)32(33,34)35/h3-6,8-9,11,13,21-22,26,28,37H,7,10,12,14-18H2,1-2H3,(H,38,43)
InChIKeyJRKIRNSNKZUNQA-UHFFFAOYSA-N
XLogP3.29
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 53.29
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-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553302) is 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JRKIRNSNKZUNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O3/c1-41-27-10-7-20(13-25(27)39-40-41)16-38-30(43)28-14-21(12-19-5-8-23(45-2)9-6-19)18-42(28)31(44)26-15-22(17-37-26)24-4-3-11-36-29(24)32(33,34)35/h3-6,8-9,11,13,21-22,26,28,37H,7,10,12,14-18H2,1-2H3,(H,38,43).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 3.29, 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-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).