4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C18H19ClF3N3O — CID 171572422

IUPAC4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H19ClF3N3O/c1-17(26)5-2-12(3-6-17)25-15-9-16(19)24-10-13(15)14-8-11(4-7-23-14)18(20,21)22/h4,7-10,12,26H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyQQOIBUZHERNOTL-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.92
Rot. Bonds3

About 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572422) has the molecular formula C18H19ClF3N3O and a molecular weight of 385.82 g/mol. Its IUPAC name is 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572422
Molecular FormulaC18H19ClF3N3O
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Name4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H19ClF3N3O/c1-17(26)5-2-12(3-6-17)25-15-9-16(19)24-10-13(15)14-8-11(4-7-23-14)18(20,21)22/h4,7-10,12,26H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyQQOIBUZHERNOTL-UHFFFAOYSA-N
XLogP4.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-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 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572422) is 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is QQOIBUZHERNOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O/c1-17(26)5-2-12(3-6-17)25-15-9-16(19)24-10-13(15)14-8-11(4-7-23-14)18(20,21)22/h4,7-10,12,26H,2-3,5-6H2,1H3,(H,24,25).
What are the key properties of 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 385.82 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).