N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide

C34H29ClF4N2O3 — CID 91238770

IUPACN-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N1CCCCC1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C34H29ClF4N2O3/c35-28-20-25(10-14-29(28)36)22-6-4-21(5-7-22)18-30(33(44)41-16-2-1-3-17-41)40-32(43)27-19-24(11-15-31(27)42)23-8-12-26(13-9-23)34(37,38)39/h4-15,19-20,30,42H,1-3,16-18H2,(H,40,43)
InChIKeyOEGNUJVFMBBGPS-UHFFFAOYSA-N
MW625.06 g/mol
LogP7.89
Rot. Bonds7

About N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide

N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 91238770) has the molecular formula C34H29ClF4N2O3 and a molecular weight of 625.06 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID91238770
Molecular FormulaC34H29ClF4N2O3
Molecular Weight625.06 g/mol
Exact Mass624.18
IUPAC NameN-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N1CCCCC1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C34H29ClF4N2O3/c35-28-20-25(10-14-29(28)36)22-6-4-21(5-7-22)18-30(33(44)41-16-2-1-3-17-41)40-32(43)27-19-24(11-15-31(27)42)23-8-12-26(13-9-23)34(37,38)39/h4-15,19-20,30,42H,1-3,16-18H2,(H,40,43)
InChIKeyOEGNUJVFMBBGPS-UHFFFAOYSA-N
XLogP7.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.06
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
[(2R)-1-oxo-1-piperidin-1-yl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]carbamic acid
CID 146224363
2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69208114
N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 11239188
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 59852593
N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 11444892
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 162603426

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (CID 91238770) is N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide is O=C(NC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N1CCCCC1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1O.
What is the InChIKey of N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OEGNUJVFMBBGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF4N2O3/c35-28-20-25(10-14-29(28)36)22-6-4-21(5-7-22)18-30(33(44)41-16-2-1-3-17-41)40-32(43)27-19-24(11-15-31(27)42)23-8-12-26(13-9-23)34(37,38)39/h4-15,19-20,30,42H,1-3,16-18H2,(H,40,43).
What are the key properties of N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?
N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.06 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91238770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).