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

C32H34F3N7O2 — CID 139553477

IUPAC(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cnccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H34F3N7O2/c1-19-3-5-20(6-4-19)11-22-13-29(30(43)38-15-21-7-8-28-26(12-21)39-40-41(28)2)42(18-22)31(44)27-14-23(16-37-27)24-17-36-10-9-25(24)32(33,34)35/h3-10,12,17,22-23,27,29,37H,11,13-16,18H2,1-2H3,(H,38,43)/t22-,23?,27-,29+/m1/s1
InChIKeyGUEVLUXWXWHGCJ-HDCPMKBTSA-N
MW605.67 g/mol
LogP3.91
Rot. Bonds7

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

(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553477) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)-3-pyridinyl]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-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID139553477
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cnccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C32H34F3N7O2/c1-19-3-5-20(6-4-19)11-22-13-29(30(43)38-15-21-7-8-28-26(12-21)39-40-41(28)2)42(18-22)31(44)27-14-23(16-37-27)24-17-36-10-9-25(24)32(33,34)35/h3-10,12,17,22-23,27,29,37H,11,13-16,18H2,1-2H3,(H,38,43)/t22-,23?,27-,29+/m1/s1
InChIKeyGUEVLUXWXWHGCJ-HDCPMKBTSA-N
XLogP3.91
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[4-(trifluoromethyl)-3-pyridinyl]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-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553477) is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)-3-pyridinyl]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-[4-(trifluoromethyl)-3-pyridinyl]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-[4-(trifluoromethyl)-3-pyridinyl]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(c4cnccc4C(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-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is GUEVLUXWXWHGCJ-HDCPMKBTSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-19-3-5-20(6-4-19)11-22-13-29(30(43)38-15-21-7-8-28-26(12-21)39-40-41(28)2)42(18-22)31(44)27-14-23(16-37-27)24-17-36-10-9-25(24)32(33,34)35/h3-10,12,17,22-23,27,29,37H,11,13-16,18H2,1-2H3,(H,38,43)/t22-,23?,27-,29+/m1/s1.
What are the key properties of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]-1-[(2R)-4-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 605.67 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).