2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C24H29F3N4O2S — CID 68828326

IUPAC2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(NCC2CCCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H29F3N4O2S/c1-34-18-9-7-17(8-10-18)29-13-15-4-2-3-5-21(15)31-22(32)14-30-23(33)19-12-16(24(25,26)27)6-11-20(19)28/h6-12,15,21,29H,2-5,13-14,28H2,1H3,(H,30,33)(H,31,32)
InChIKeyUKQGFNNLBOCOCT-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.53
Rot. Bonds8

About 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 68828326) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID68828326
Molecular FormulaC24H29F3N4O2S
Molecular Weight494.58 g/mol
Exact Mass494.20
IUPAC Name2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(NCC2CCCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H29F3N4O2S/c1-34-18-9-7-17(8-10-18)29-13-15-4-2-3-5-21(15)31-22(32)14-30-23(33)19-12-16(24(25,26)27)6-11-20(19)28/h6-12,15,21,29H,2-5,13-14,28H2,1H3,(H,30,33)(H,31,32)
InChIKeyUKQGFNNLBOCOCT-UHFFFAOYSA-N
XLogP4.53
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(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

2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 44570713
2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301
N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 10303954
tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 91429610
2-amino-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 70098587
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923
2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 87589621
tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68826537
2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 69287342
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 68828326) is 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(NCC2CCCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UKQGFNNLBOCOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2S/c1-34-18-9-7-17(8-10-18)29-13-15-4-2-3-5-21(15)31-22(32)14-30-23(33)19-12-16(24(25,26)27)6-11-20(19)28/h6-12,15,21,29H,2-5,13-14,28H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 494.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68828326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).