(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide

C31H36F3N5O3 — CID 25233156

IUPAC(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3C(F)(F)F)C(=O)N2)c1
InChIInChI=1S/C31H36F3N5O3/c1-38(2)24-13-8-11-22(15-24)17-35-18-28(40)26(16-21-9-4-3-5-10-21)36-29(41)27-20-39(30(42)37-27)19-23-12-6-7-14-25(23)31(32,33)34/h3-15,26-28,35,40H,16-20H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-,28+/m0/s1
InChIKeyIQKLZHGBNUDGHR-HZFUHODCSA-N
MW583.66 g/mol
LogP3.54
Rot. Bonds12

About (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide

(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide (PubChem CID 25233156) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide
PubChem CID25233156
Molecular FormulaC31H36F3N5O3
Molecular Weight583.66 g/mol
Exact Mass583.28
IUPAC Name(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3C(F)(F)F)C(=O)N2)c1
InChIInChI=1S/C31H36F3N5O3/c1-38(2)24-13-8-11-22(15-24)17-35-18-28(40)26(16-21-9-4-3-5-10-21)36-29(41)27-20-39(30(42)37-27)19-23-12-6-7-14-25(23)31(32,33)34/h3-15,26-28,35,40H,16-20H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-,28+/m0/s1
InChIKeyIQKLZHGBNUDGHR-HZFUHODCSA-N
XLogP3.54
TPSA96.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide (CID 25233156) is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3C(F)(F)F)C(=O)N2)c1.
What is the InChIKey of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide?
The InChIKey is IQKLZHGBNUDGHR-HZFUHODCSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-38(2)24-13-8-11-22(15-24)17-35-18-28(40)26(16-21-9-4-3-5-10-21)36-29(41)27-20-39(30(42)37-27)19-23-12-6-7-14-25(23)31(32,33)34/h3-15,26-28,35,40H,16-20H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-,28+/m0/s1.
What are the key properties of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide?
(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-4-carboxamide is sourced from PubChem (CID 25233156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).