1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C33H35Cl3F5N3O3 — CID 161469134

IUPAC1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(c1cccc(Cl)c1)C1(O)CCC(F)CC1.O=C(NC(c1cccc(Cl)c1)C1(O)CCC(F)CC1)c1nccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H18Cl2F4N2O2.C13H17ClFNO/c21-12-3-1-2-11(10-12)17(19(30)7-4-13(23)5-8-19)28-18(29)16-15(22)14(6-9-27-16)20(24,25)26;14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,6,9-10,13,17,30H,4-5,7-8H2,(H,28,29);1-3,8,11-12,17H,4-7,16H2
InChIKeyWCVKTDIVCIOLHR-UHFFFAOYSA-N
MW723.01 g/mol
LogP8.50
Rot. Bonds6

About 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide

1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 161469134) has the molecular formula C33H35Cl3F5N3O3 and a molecular weight of 723.01 g/mol. Its IUPAC name is 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID161469134
Molecular FormulaC33H35Cl3F5N3O3
Molecular Weight723.01 g/mol
Exact Mass721.17
IUPAC Name1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(c1cccc(Cl)c1)C1(O)CCC(F)CC1.O=C(NC(c1cccc(Cl)c1)C1(O)CCC(F)CC1)c1nccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H18Cl2F4N2O2.C13H17ClFNO/c21-12-3-1-2-11(10-12)17(19(30)7-4-13(23)5-8-19)28-18(29)16-15(22)14(6-9-27-16)20(24,25)26;14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,6,9-10,13,17,30H,4-5,7-8H2,(H,28,29);1-3,8,11-12,17H,4-7,16H2
InChIKeyWCVKTDIVCIOLHR-UHFFFAOYSA-N
XLogP8.50
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide 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-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 161469134) is 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide is NC(c1cccc(Cl)c1)C1(O)CCC(F)CC1.O=C(NC(c1cccc(Cl)c1)C1(O)CCC(F)CC1)c1nccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WCVKTDIVCIOLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F4N2O2.C13H17ClFNO/c21-12-3-1-2-11(10-12)17(19(30)7-4-13(23)5-8-19)28-18(29)16-15(22)14(6-9-27-16)20(24,25)26;14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,6,9-10,13,17,30H,4-5,7-8H2,(H,28,29);1-3,8,11-12,17H,4-7,16H2.
What are the key properties of 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 723.01 g/mol, XLogP of 8.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 161469134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).