N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide

C35H35F3N4O4 — CID 56847499

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)c1cccc(C(=O)N2CCC(c3ccccn3)C2)c1
InChIInChI=1S/C35H35F3N4O4/c36-35(37,38)46-29-13-6-10-25(18-29)21-39-22-32(43)31(19-24-8-2-1-3-9-24)41-33(44)26-11-7-12-27(20-26)34(45)42-17-15-28(23-42)30-14-4-5-16-40-30/h1-14,16,18,20,28,31-32,39,43H,15,17,19,21-23H2,(H,41,44)/t28?,31-,32+/m0/s1
InChIKeyJOFUFUWAFUWQKO-VICIGFPDSA-N
MW632.68 g/mol
LogP5.10
Rot. Bonds12

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide (PubChem CID 56847499) has the molecular formula C35H35F3N4O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide
PubChem CID56847499
Molecular FormulaC35H35F3N4O4
Molecular Weight632.68 g/mol
Exact Mass632.26
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)c1cccc(C(=O)N2CCC(c3ccccn3)C2)c1
InChIInChI=1S/C35H35F3N4O4/c36-35(37,38)46-29-13-6-10-25(18-29)21-39-22-32(43)31(19-24-8-2-1-3-9-24)41-33(44)26-11-7-12-27(20-26)34(45)42-17-15-28(23-42)30-14-4-5-16-40-30/h1-14,16,18,20,28,31-32,39,43H,15,17,19,21-23H2,(H,41,44)/t28?,31-,32+/m0/s1
InChIKeyJOFUFUWAFUWQKO-VICIGFPDSA-N
XLogP5.10
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 56847381
3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 69358066
3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57496263
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride
CID 69358188
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 25254816
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 25254659
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69448579
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
CID 74435352
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68671146

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide (CID 56847499) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)c1cccc(C(=O)N2CCC(c3ccccn3)C2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide?
The InChIKey is JOFUFUWAFUWQKO-VICIGFPDSA-N. The full InChI is InChI=1S/C35H35F3N4O4/c36-35(37,38)46-29-13-6-10-25(18-29)21-39-22-32(43)31(19-24-8-2-1-3-9-24)41-33(44)26-11-7-12-27(20-26)34(45)42-17-15-28(23-42)30-14-4-5-16-40-30/h1-14,16,18,20,28,31-32,39,43H,15,17,19,21-23H2,(H,41,44)/t28?,31-,32+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide has a molecular weight of 632.68 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-(3-pyridin-2-ylpyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 56847499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).