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

C33H35F3N6O3 — CID 165163425

IUPAC(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4ccc(C(F)(F)F)cc4)CN3)C2)cc1
InChIInChI=1S/C33H35F3N6O3/c1-41-29-12-5-21(14-27(29)39-40-41)17-38-31(43)30-15-22(13-20-3-10-26(45-2)11-4-20)19-42(30)32(44)28-16-24(18-37-28)23-6-8-25(9-7-23)33(34,35)36/h3-12,14,22,24,28,30,37H,13,15-19H2,1-2H3,(H,38,43)/t22-,24?,28-,30+/m1/s1
InChIKeyWUERKZAQJAWIDQ-ZDOBAFNKSA-N
MW620.68 g/mol
LogP4.22
Rot. Bonds8

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

(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 165163425) has the molecular formula C33H35F3N6O3 and a molecular weight of 620.68 g/mol. Its IUPAC name is (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID165163425
Molecular FormulaC33H35F3N6O3
Molecular Weight620.68 g/mol
Exact Mass620.27
IUPAC Name(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4ccc(C(F)(F)F)cc4)CN3)C2)cc1
InChIInChI=1S/C33H35F3N6O3/c1-41-29-12-5-21(14-27(29)39-40-41)17-38-31(43)30-15-22(13-20-3-10-26(45-2)11-4-20)19-42(30)32(44)28-16-24(18-37-28)23-6-8-25(9-7-23)33(34,35)36/h3-12,14,22,24,28,30,37H,13,15-19H2,1-2H3,(H,38,43)/t22-,24?,28-,30+/m1/s1
InChIKeyWUERKZAQJAWIDQ-ZDOBAFNKSA-N
XLogP4.22
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 165163425) is (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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(c4ccc(C(F)(F)F)cc4)CN3)C2)cc1.
What is the InChIKey of (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is WUERKZAQJAWIDQ-ZDOBAFNKSA-N. The full InChI is InChI=1S/C33H35F3N6O3/c1-41-29-12-5-21(14-27(29)39-40-41)17-38-31(43)30-15-22(13-20-3-10-26(45-2)11-4-20)19-42(30)32(44)28-16-24(18-37-28)23-6-8-25(9-7-23)33(34,35)36/h3-12,14,22,24,28,30,37H,13,15-19H2,1-2H3,(H,38,43)/t22-,24?,28-,30+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 620.68 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).