3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C25H23ClF4N2O2 — CID 68609723

IUPAC3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClF4N2O2/c26-20-6-2-4-18(13-20)24(34)32-22(12-16-7-9-21(27)10-8-16)23(33)15-31-14-17-3-1-5-19(11-17)25(28,29)30/h1-11,13,22-23,31,33H,12,14-15H2,(H,32,34)/t22-,23-/m0/s1
InChIKeyOEOYHAZNKXPNLQ-GOTSBHOMSA-N
MW494.92 g/mol
LogP4.99
Rot. Bonds9

About 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 68609723) has the molecular formula C25H23ClF4N2O2 and a molecular weight of 494.92 g/mol. Its IUPAC name is 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID68609723
Molecular FormulaC25H23ClF4N2O2
Molecular Weight494.92 g/mol
Exact Mass494.14
IUPAC Name3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClF4N2O2/c26-20-6-2-4-18(13-20)24(34)32-22(12-16-7-9-21(27)10-8-16)23(33)15-31-14-17-3-1-5-19(11-17)25(28,29)30/h1-11,13,22-23,31,33H,12,14-15H2,(H,32,34)/t22-,23-/m0/s1
InChIKeyOEOYHAZNKXPNLQ-GOTSBHOMSA-N
XLogP4.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.92
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide
CID 68611038
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69423727
3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57496263
4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid
CID 10078229
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
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
CID 85143246
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 87514228
3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 70235238
1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87592827
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 68609723) is 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is O=C(N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is OEOYHAZNKXPNLQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H23ClF4N2O2/c26-20-6-2-4-18(13-20)24(34)32-22(12-16-7-9-21(27)10-8-16)23(33)15-31-14-17-3-1-5-19(11-17)25(28,29)30/h1-11,13,22-23,31,33H,12,14-15H2,(H,32,34)/t22-,23-/m0/s1.
What are the key properties of 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 494.92 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 68609723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).