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

C29H35F3N2O3 — CID 44535270

IUPACN-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-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/C29H35F3N2O3/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/h7,10-11,14-15,17-19,23,25,35H,1-6,8-9,12-13,16H2,(H,33,37)(H,34,36)/t25-/m0/s1
InChIKeyVMIHARYQSAULIE-VWLOTQADSA-N
MW516.60 g/mol
LogP6.60
Rot. Bonds7

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

N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 44535270) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID44535270
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC NameN-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-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/C29H35F3N2O3/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/h7,10-11,14-15,17-19,23,25,35H,1-6,8-9,12-13,16H2,(H,33,37)(H,34,36)/t25-/m0/s1
InChIKeyVMIHARYQSAULIE-VWLOTQADSA-N
XLogP6.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.60
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-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (CID 44535270) is N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-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)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VMIHARYQSAULIE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35F3N2O3/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/h7,10-11,14-15,17-19,23,25,35H,1-6,8-9,12-13,16H2,(H,33,37)(H,34,36)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
N-[(2S)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 516.60 g/mol, XLogP of 6.60, 7 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-(cyclohexylamino)-1-oxopropan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44535270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).