N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

C29H30F3N3O3 — CID 68827384

IUPACN-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H30F3N3O3/c30-29(31,32)22-8-6-7-21(17-22)28(37)34-19-27(36)35-26-12-5-4-11-25(26)33-18-20-13-15-24(16-14-20)38-23-9-2-1-3-10-23/h1-3,6-10,13-17,25-26,33H,4-5,11-12,18-19H2,(H,34,37)(H,35,36)/t25-,26+/m1/s1
InChIKeyFEKGAGMLHUEWDQ-FTJBHMTQSA-N
MW525.57 g/mol
LogP5.44
Rot. Bonds9

About N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 68827384) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID68827384
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC NameN-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H30F3N3O3/c30-29(31,32)22-8-6-7-21(17-22)28(37)34-19-27(36)35-26-12-5-4-11-25(26)33-18-20-13-15-24(16-14-20)38-23-9-2-1-3-10-23/h1-3,6-10,13-17,25-26,33H,4-5,11-12,18-19H2,(H,34,37)(H,35,36)/t25-,26+/m1/s1
InChIKeyFEKGAGMLHUEWDQ-FTJBHMTQSA-N
XLogP5.44
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10205932
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
benzamide;N-[2-[[(1S,2R)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828430
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide
CID 22143127
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 142158591
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452928
N-[2-[[(1S,2R)-2-[(4-nitrobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828645
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68827109

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 68827384) is N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FEKGAGMLHUEWDQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c30-29(31,32)22-8-6-7-21(17-22)28(37)34-19-27(36)35-26-12-5-4-11-25(26)33-18-20-13-15-24(16-14-20)38-23-9-2-1-3-10-23/h1-3,6-10,13-17,25-26,33H,4-5,11-12,18-19H2,(H,34,37)(H,35,36)/t25-,26+/m1/s1.
What are the key properties of N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.57 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68827384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).