N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide

C32H36F3N3O4 — CID 11180766

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cccc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C32H36F3N3O4/c1-41-28-12-6-10-24(21-28)23-9-5-11-25(20-23)30(39)38-29(19-22-7-3-2-4-8-22)31(40)37-18-17-36-26-13-15-27(16-14-26)42-32(33,34)35/h5-6,9-16,20-22,29,36H,2-4,7-8,17-19H2,1H3,(H,37,40)(H,38,39)/t29-/m0/s1
InChIKeyZPJWRHLVWJXAMJ-LJAQVGFWSA-N
MW583.65 g/mol
LogP6.56
Rot. Bonds12

About N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide (PubChem CID 11180766) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
PubChem CID11180766
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cccc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C32H36F3N3O4/c1-41-28-12-6-10-24(21-28)23-9-5-11-25(20-23)30(39)38-29(19-22-7-3-2-4-8-22)31(40)37-18-17-36-26-13-15-27(16-14-26)42-32(33,34)35/h5-6,9-16,20-22,29,36H,2-4,7-8,17-19H2,1H3,(H,37,40)(H,38,39)/t29-/m0/s1
InChIKeyZPJWRHLVWJXAMJ-LJAQVGFWSA-N
XLogP6.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 74078104
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 23648334
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 21055492
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
CID 11374748
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 23648337
3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
CID 11168269
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 11478528
4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid
CID 11753419
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151
1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide
CID 91533875
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 91340434

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide (CID 11180766) is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cccc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(OC(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide?
The InChIKey is ZPJWRHLVWJXAMJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-41-28-12-6-10-24(21-28)23-9-5-11-25(20-23)30(39)38-29(19-22-7-3-2-4-8-22)31(40)37-18-17-36-26-13-15-27(16-14-26)42-32(33,34)35/h5-6,9-16,20-22,29,36H,2-4,7-8,17-19H2,1H3,(H,37,40)(H,38,39)/t29-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide has a molecular weight of 583.65 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 11180766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).