N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide

C28H35F3N2O3 — CID 44535268

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCC(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H35F3N2O3/c1-3-8-18(2)32-27(36)24(15-19-9-5-4-6-10-19)33-26(35)21-13-14-25(34)23(17-21)20-11-7-12-22(16-20)28(29,30)31/h7,11-14,16-19,24,34H,3-6,8-10,15H2,1-2H3,(H,32,36)(H,33,35)/t18?,24-/m0/s1
InChIKeyDBLCUQVRRYATBC-LUTIACGYSA-N
MW504.59 g/mol
LogP6.45
Rot. Bonds9

About N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 44535268) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID44535268
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCC(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H35F3N2O3/c1-3-8-18(2)32-27(36)24(15-19-9-5-4-6-10-19)33-26(35)21-13-14-25(34)23(17-21)20-11-7-12-22(16-20)28(29,30)31/h7,11-14,16-19,24,34H,3-6,8-10,15H2,1-2H3,(H,32,36)(H,33,35)/t18?,24-/m0/s1
InChIKeyDBLCUQVRRYATBC-LUTIACGYSA-N
XLogP6.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (CID 44535268) is N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide is CCCC(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DBLCUQVRRYATBC-LUTIACGYSA-N. The full InChI is InChI=1S/C28H35F3N2O3/c1-3-8-18(2)32-27(36)24(15-19-9-5-4-6-10-19)33-26(35)21-13-14-25(34)23(17-21)20-11-7-12-22(16-20)28(29,30)31/h7,11-14,16-19,24,34H,3-6,8-10,15H2,1-2H3,(H,32,36)(H,33,35)/t18?,24-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-(pentan-2-ylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44535268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).