N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide

C28H31F3N4O3S — CID 11478528

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C28H31F3N4O3S/c29-28(30,31)38-22-13-11-21(12-14-22)32-15-16-33-25(36)23(17-19-7-3-1-4-8-19)34-26(37)24-18-39-27(35-24)20-9-5-2-6-10-20/h2,5-6,9-14,18-19,23,32H,1,3-4,7-8,15-17H2,(H,33,36)(H,34,37)/t23-/m0/s1
InChIKeyNZWTXZRSTBMSNZ-QHCPKHFHSA-N
MW560.64 g/mol
LogP6.01
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 11478528) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID11478528
Molecular FormulaC28H31F3N4O3S
Molecular Weight560.64 g/mol
Exact Mass560.21
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C28H31F3N4O3S/c29-28(30,31)38-22-13-11-21(12-14-22)32-15-16-33-25(36)23(17-19-7-3-1-4-8-19)34-26(37)24-18-39-27(35-24)20-9-5-2-6-10-20/h2,5-6,9-14,18-19,23,32H,1,3-4,7-8,15-17H2,(H,33,36)(H,34,37)/t23-/m0/s1
InChIKeyNZWTXZRSTBMSNZ-QHCPKHFHSA-N
XLogP6.01
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
CID 11180766
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-[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-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 23648337
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)-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
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
CID 11374748
1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide
CID 91498963
4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid
CID 11753419
(2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide
CID 11408999
N-(3-cyclohexyloxypropyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 24516413

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 11478528) is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1csc(-c2ccccc2)n1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is NZWTXZRSTBMSNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c29-28(30,31)38-22-13-11-21(12-14-22)32-15-16-33-25(36)23(17-19-7-3-1-4-8-19)34-26(37)24-18-39-27(35-24)20-9-5-2-6-10-20/h2,5-6,9-14,18-19,23,32H,1,3-4,7-8,15-17H2,(H,33,36)(H,34,37)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11478528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).