N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C23H25F3N4O4 — CID 10205932

IUPACN-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCC[C@@H]1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25F3N4O4/c24-23(25,26)17-5-3-4-16(12-17)22(32)28-14-21(31)29-20-7-2-1-6-19(20)27-13-15-8-10-18(11-9-15)30(33)34/h3-5,8-12,19-20,27H,1-2,6-7,13-14H2,(H,28,32)(H,29,31)/t19-,20+/m0/s1
InChIKeyHRSSGCMMZMKXSF-VQTJNVASSA-N
MW478.47 g/mol
LogP3.56
Rot. Bonds8

About N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10205932) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10205932
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC NameN-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCC[C@@H]1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25F3N4O4/c24-23(25,26)17-5-3-4-16(12-17)22(32)28-14-21(31)29-20-7-2-1-6-19(20)27-13-15-8-10-18(11-9-15)30(33)34/h3-5,8-12,19-20,27H,1-2,6-7,13-14H2,(H,28,32)(H,29,31)/t19-,20+/m0/s1
InChIKeyHRSSGCMMZMKXSF-VQTJNVASSA-N
XLogP3.56
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(1S,2R)-2-[(4-nitrobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828645
N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68827384
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
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
benzamide;N-[2-[[(1S,2R)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828430
N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452928
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
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
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10205932) is N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCC[C@@H]1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HRSSGCMMZMKXSF-VQTJNVASSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c24-23(25,26)17-5-3-4-16(12-17)22(32)28-14-21(31)29-20-7-2-1-6-19(20)27-13-15-8-10-18(11-9-15)30(33)34/h3-5,8-12,19-20,27H,1-2,6-7,13-14H2,(H,28,32)(H,29,31)/t19-,20+/m0/s1.
What are the key properties of N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10205932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).