N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide

C29H29F3N2O3 — CID 44535269

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H29F3N2O3/c30-29(31,32)22-11-7-10-20(17-22)24-18-21(14-15-26(24)35)27(36)34-25(16-19-8-3-1-4-9-19)28(37)33-23-12-5-2-6-13-23/h1,3-4,7-11,14-15,17-18,23,25,35H,2,5-6,12-13,16H2,(H,33,37)(H,34,36)/t25-/m0/s1
InChIKeyHVWGQKPOKAMGKQ-VWLOTQADSA-N
MW510.56 g/mol
LogP5.87
Rot. Bonds7

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 44535269) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID44535269
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H29F3N2O3/c30-29(31,32)22-11-7-10-20(17-22)24-18-21(14-15-26(24)35)27(36)34-25(16-19-8-3-1-4-9-19)28(37)33-23-12-5-2-6-13-23/h1,3-4,7-11,14-15,17-18,23,25,35H,2,5-6,12-13,16H2,(H,33,37)(H,34,36)/t25-/m0/s1
InChIKeyHVWGQKPOKAMGKQ-VWLOTQADSA-N
XLogP5.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (CID 44535269) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HVWGQKPOKAMGKQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c30-29(31,32)22-11-7-10-20(17-22)24-18-21(14-15-26(24)35)27(36)34-25(16-19-8-3-1-4-9-19)28(37)33-23-12-5-2-6-13-23/h1,3-4,7-11,14-15,17-18,23,25,35H,2,5-6,12-13,16H2,(H,33,37)(H,34,36)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 510.56 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44535269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).