2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine

C20H24Cl3F3N4O — CID 90803435

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine
SMILESCOc1cc(N2CCC(C(N)C(C)n3nc(C(F)(F)F)c(Cl)c3C)CC2)c(Cl)cc1Cl
InChIInChI=1S/C20H24Cl3F3N4O/c1-10-17(23)19(20(24,25)26)28-30(10)11(2)18(27)12-4-6-29(7-5-12)15-9-16(31-3)14(22)8-13(15)21/h8-9,11-12,18H,4-7,27H2,1-3H3
InChIKeyALHLFKOZNFJIRV-UHFFFAOYSA-N
MW499.79 g/mol
LogP5.98
Rot. Bonds5

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine (PubChem CID 90803435) has the molecular formula C20H24Cl3F3N4O and a molecular weight of 499.79 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine
PubChem CID90803435
Molecular FormulaC20H24Cl3F3N4O
Molecular Weight499.79 g/mol
Exact Mass498.10
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine
SMILESCOc1cc(N2CCC(C(N)C(C)n3nc(C(F)(F)F)c(Cl)c3C)CC2)c(Cl)cc1Cl
InChIInChI=1S/C20H24Cl3F3N4O/c1-10-17(23)19(20(24,25)26)28-30(10)11(2)18(27)12-4-6-29(7-5-12)15-9-16(31-3)14(22)8-13(15)21/h8-9,11-12,18H,4-7,27H2,1-3H3
InChIKeyALHLFKOZNFJIRV-UHFFFAOYSA-N
XLogP5.98
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine 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 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine (CID 90803435) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine is COc1cc(N2CCC(C(N)C(C)n3nc(C(F)(F)F)c(Cl)c3C)CC2)c(Cl)cc1Cl.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine?
The InChIKey is ALHLFKOZNFJIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl3F3N4O/c1-10-17(23)19(20(24,25)26)28-30(10)11(2)18(27)12-4-6-29(7-5-12)15-9-16(31-3)14(22)8-13(15)21/h8-9,11-12,18H,4-7,27H2,1-3H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine has a molecular weight of 499.79 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine is sourced from PubChem (CID 90803435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).