N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide

C33H38F3N3O3 — CID 123471860

IUPACN-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
SMILESCC(C)C1CCCN1C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H38F3N3O3/c1-22(2)29-15-8-16-39(29)32(42)26-13-7-12-25(19-26)31(41)38-28(18-23-9-4-3-5-10-23)30(40)21-37-20-24-11-6-14-27(17-24)33(34,35)36/h3-7,9-14,17,19,22,28-30,37,40H,8,15-16,18,20-21H2,1-2H3,(H,38,41)
InChIKeyYHCBCCFHBHAPEZ-UHFFFAOYSA-N
MW581.68 g/mol
LogP5.46
Rot. Bonds11

About N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide

N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide (PubChem CID 123471860) has the molecular formula C33H38F3N3O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
PubChem CID123471860
Molecular FormulaC33H38F3N3O3
Molecular Weight581.68 g/mol
Exact Mass581.29
IUPAC NameN-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
SMILESCC(C)C1CCCN1C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H38F3N3O3/c1-22(2)29-15-8-16-39(29)32(42)26-13-7-12-25(19-26)31(41)38-28(18-23-9-4-3-5-10-23)30(40)21-37-20-24-11-6-14-27(17-24)33(34,35)36/h3-7,9-14,17,19,22,28-30,37,40H,8,15-16,18,20-21H2,1-2H3,(H,38,41)
InChIKeyYHCBCCFHBHAPEZ-UHFFFAOYSA-N
XLogP5.46
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57496263
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-[(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
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68672455
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
CID 68670938
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
5-(1,1-dioxothiazinan-2-yl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 129054433
3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride
CID 69360880
1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 68604218
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 25254349
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

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide (CID 123471860) is N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide is CC(C)C1CCCN1C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide?
The InChIKey is YHCBCCFHBHAPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O3/c1-22(2)29-15-8-16-39(29)32(42)26-13-7-12-25(19-26)31(41)38-28(18-23-9-4-3-5-10-23)30(40)21-37-20-24-11-6-14-27(17-24)33(34,35)36/h3-7,9-14,17,19,22,28-30,37,40H,8,15-16,18,20-21H2,1-2H3,(H,38,41).
What are the key properties of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide?
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide has a molecular weight of 581.68 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 123471860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).