5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C22H32F3N5O — CID 67978832

IUPAC5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N2CCN(C3CC3)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C22H32F3N5O/c1-27-19-13-20(30-10-8-29(9-11-30)16-6-7-16)17(12-18(19)26)21(31)28-15-4-2-14(3-5-15)22(23,24)25/h12-16,27H,2-11,26H2,1H3,(H,28,31)
InChIKeyAVQOXAKEYRZRNH-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.45
Rot. Bonds5

About 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 67978832) has the molecular formula C22H32F3N5O and a molecular weight of 439.53 g/mol. Its IUPAC name is 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID67978832
Molecular FormulaC22H32F3N5O
Molecular Weight439.53 g/mol
Exact Mass439.26
IUPAC Name5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N2CCN(C3CC3)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C22H32F3N5O/c1-27-19-13-20(30-10-8-29(9-11-30)16-6-7-16)17(12-18(19)26)21(31)28-15-4-2-14(3-5-15)22(23,24)25/h12-16,27H,2-11,26H2,1H3,(H,28,31)
InChIKeyAVQOXAKEYRZRNH-UHFFFAOYSA-N
XLogP3.45
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]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

5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978893
5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 88539240
5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
CID 86666490
5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978803
5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666477
5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969
5-amino-2-(4-fluoropiperidin-1-yl)-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 67978849
5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666487
5-amino-N-(cyclohexylmethyl)-4-(methylamino)-2-piperidin-1-ylbenzamide
CID 123494767
2-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 61213533
5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide
CID 67978098
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 67978832) is 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is CNc1cc(N2CCN(C3CC3)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N.
What is the InChIKey of 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is AVQOXAKEYRZRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N5O/c1-27-19-13-20(30-10-8-29(9-11-30)16-6-7-16)17(12-18(19)26)21(31)28-15-4-2-14(3-5-15)22(23,24)25/h12-16,27H,2-11,26H2,1H3,(H,28,31).
What are the key properties of 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 439.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 67978832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).