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

C32H34F3N7O3 — CID 167175928

IUPAC(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H34F3N7O3/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/h3-11,13,21-22,26,28,37H,12,14-18H2,1-2H3,(H,38,43)/t21-,22?,26-,28+/m1/s1
InChIKeyCOIWIKDQNWXAIG-BTOBEXQLSA-N
MW621.66 g/mol
LogP3.61
Rot. Bonds8

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

(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 167175928) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID167175928
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC Name(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H34F3N7O3/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/h3-11,13,21-22,26,28,37H,12,14-18H2,1-2H3,(H,38,43)/t21-,22?,26-,28+/m1/s1
InChIKeyCOIWIKDQNWXAIG-BTOBEXQLSA-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 (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 167175928) is (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cccnc4C(F)(F)F)CN3)C2)cc1.
What is the InChIKey of (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is COIWIKDQNWXAIG-BTOBEXQLSA-N. The full InChI is InChI=1S/C32H34F3N7O3/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/h3-11,13,21-22,26,28,37H,12,14-18H2,1-2H3,(H,38,43)/t21-,22?,26-,28+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(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 (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).