N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H26F7N3O2 — CID 154452928

IUPACN-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NCCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C25H26F7N3O2/c26-18-9-8-15(19(13-18)25(30,31)32)10-11-33-20-6-1-2-7-21(20)35-22(36)14-34-23(37)16-4-3-5-17(12-16)24(27,28)29/h3-5,8-9,12-13,20-21,33H,1-2,6-7,10-11,14H2,(H,34,37)(H,35,36)/t20-,21-/m0/s1
InChIKeyHBABBHLHZGTEPA-SFTDATJTSA-N
MW533.49 g/mol
LogP4.85
Rot. Bonds8

About N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 154452928) has the molecular formula C25H26F7N3O2 and a molecular weight of 533.49 g/mol. Its IUPAC name is N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID154452928
Molecular FormulaC25H26F7N3O2
Molecular Weight533.49 g/mol
Exact Mass533.19
IUPAC NameN-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NCCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C25H26F7N3O2/c26-18-9-8-15(19(13-18)25(30,31)32)10-11-33-20-6-1-2-7-21(20)35-22(36)14-34-23(37)16-4-3-5-17(12-16)24(27,28)29/h3-5,8-9,12-13,20-21,33H,1-2,6-7,10-11,14H2,(H,34,37)(H,35,36)/t20-,21-/m0/s1
InChIKeyHBABBHLHZGTEPA-SFTDATJTSA-N
XLogP4.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
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CID 10139931
N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 142158591
N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10205932
N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68827384
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
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-[[(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
N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide
CID 22143127
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 154452928) is N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NCCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HBABBHLHZGTEPA-SFTDATJTSA-N. The full InChI is InChI=1S/C25H26F7N3O2/c26-18-9-8-15(19(13-18)25(30,31)32)10-11-33-20-6-1-2-7-21(20)35-22(36)14-34-23(37)16-4-3-5-17(12-16)24(27,28)29/h3-5,8-9,12-13,20-21,33H,1-2,6-7,10-11,14H2,(H,34,37)(H,35,36)/t20-,21-/m0/s1.
What are the key properties of N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.49 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154452928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).