N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H33F3N4O3 — CID 22268826

IUPACN-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCC2)c(C)c1
InChIInChI=1S/C27H33F3N4O3/c1-17-10-11-20(18(2)12-17)14-31-15-23(26(37)33-22-8-3-4-9-22)34-24(35)16-32-25(36)19-6-5-7-21(13-19)27(28,29)30/h5-7,10-13,22-23,31H,3-4,8-9,14-16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyGKHDPJJGUXXRIQ-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.39
Rot. Bonds10

About N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 22268826) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID22268826
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC NameN-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCC2)c(C)c1
InChIInChI=1S/C27H33F3N4O3/c1-17-10-11-20(18(2)12-17)14-31-15-23(26(37)33-22-8-3-4-9-22)34-24(35)16-32-25(36)19-6-5-7-21(13-19)27(28,29)30/h5-7,10-13,22-23,31H,3-4,8-9,14-16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyGKHDPJJGUXXRIQ-UHFFFAOYSA-N
XLogP3.39
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268847
N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452790
benzamide;N-[2-[[(1S,2R)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828430
N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 22268720
N-[2-[[(2S)-1-(tert-butylamino)-3-[(4-methylthiophen-2-yl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69321038
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
CID 23405933
(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 69321109
N-[2-[[1-(tert-butylamino)-3-[(6-methoxy-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268795
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
CID 10184369
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 22268826) is N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCC2)c(C)c1.
What is the InChIKey of N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GKHDPJJGUXXRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-17-10-11-20(18(2)12-17)14-31-15-23(26(37)33-22-8-3-4-9-22)34-24(35)16-32-25(36)19-6-5-7-21(13-19)27(28,29)30/h5-7,10-13,22-23,31H,3-4,8-9,14-16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 518.58 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22268826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).