1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol

C19H22ClF3N4O — CID 11576230

IUPAC1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol
SMILESOC1(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CCCCC1
InChIInChI=1S/C19H22ClF3N4O/c20-14-5-4-6-15(9-14)26-17-25-11-13(16(27-17)19(21,22)23)10-24-12-18(28)7-2-1-3-8-18/h4-6,9,11,24,28H,1-3,7-8,10,12H2,(H,25,26,27)
InChIKeyGITCZTYFAQZTRA-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.68
Rot. Bonds6

About 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol

1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol (PubChem CID 11576230) has the molecular formula C19H22ClF3N4O and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol
PubChem CID11576230
Molecular FormulaC19H22ClF3N4O
Molecular Weight414.86 g/mol
Exact Mass414.14
IUPAC Name1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol
SMILESOC1(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CCCCC1
InChIInChI=1S/C19H22ClF3N4O/c20-14-5-4-6-15(9-14)26-17-25-11-13(16(27-17)19(21,22)23)10-24-12-18(28)7-2-1-3-8-18/h4-6,9,11,24,28H,1-3,7-8,10,12H2,(H,25,26,27)
InChIKeyGITCZTYFAQZTRA-UHFFFAOYSA-N
XLogP4.68
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol (CID 11576230) is 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol is OC1(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CCCCC1.
What is the InChIKey of 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol?
The InChIKey is GITCZTYFAQZTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O/c20-14-5-4-6-15(9-14)26-17-25-11-13(16(27-17)19(21,22)23)10-24-12-18(28)7-2-1-3-8-18/h4-6,9,11,24,28H,1-3,7-8,10,12H2,(H,25,26,27).
What are the key properties of 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol?
1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol has a molecular weight of 414.86 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 11576230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).