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

C33H35F3N6O2 — CID 139553473

IUPAC(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4ccccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C33H35F3N6O2/c1-20-7-9-21(10-8-20)13-23-15-30(31(43)38-17-22-11-12-29-27(14-22)39-40-41(29)2)42(19-23)32(44)28-16-24(18-37-28)25-5-3-4-6-26(25)33(34,35)36/h3-12,14,23-24,28,30,37H,13,15-19H2,1-2H3,(H,38,43)/t23-,24?,28-,30+/m1/s1
InChIKeyLUTQKYKLDMGBKW-NFUYXRAMSA-N
MW604.68 g/mol
LogP4.52
Rot. Bonds7

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

(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553473) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID139553473
Molecular FormulaC33H35F3N6O2
Molecular Weight604.68 g/mol
Exact Mass604.28
IUPAC Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4ccccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C33H35F3N6O2/c1-20-7-9-21(10-8-20)13-23-15-30(31(43)38-17-22-11-12-29-27(14-22)39-40-41(29)2)42(19-23)32(44)28-16-24(18-37-28)25-5-3-4-6-26(25)33(34,35)36/h3-12,14,23-24,28,30,37H,13,15-19H2,1-2H3,(H,38,43)/t23-,24?,28-,30+/m1/s1
InChIKeyLUTQKYKLDMGBKW-NFUYXRAMSA-N
XLogP4.52
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553473) is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4ccccc4C(F)(F)F)CN3)C2)cc1.
What is the InChIKey of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is LUTQKYKLDMGBKW-NFUYXRAMSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-20-7-9-21(10-8-20)13-23-15-30(31(43)38-17-22-11-12-29-27(14-22)39-40-41(29)2)42(19-23)32(44)28-16-24(18-37-28)25-5-3-4-6-26(25)33(34,35)36/h3-12,14,23-24,28,30,37H,13,15-19H2,1-2H3,(H,38,43)/t23-,24?,28-,30+/m1/s1.
What are the key properties of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 604.68 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).