[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone

C24H24ClF3N4O2 — CID 21105202

IUPAC[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone
SMILESCOc1ccc(CNC2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H24ClF3N4O2/c1-34-20-8-2-16(3-9-20)14-29-18-10-12-31(13-11-18)23(33)21-15-30-32(22(21)24(26,27)28)19-6-4-17(25)5-7-19/h2-9,15,18,29H,10-14H2,1H3
InChIKeyKDDVAGYCYWLONR-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.95
Rot. Bonds6

About [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone (PubChem CID 21105202) has the molecular formula C24H24ClF3N4O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone
PubChem CID21105202
Molecular FormulaC24H24ClF3N4O2
Molecular Weight492.93 g/mol
Exact Mass492.15
IUPAC Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone
SMILESCOc1ccc(CNC2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H24ClF3N4O2/c1-34-20-8-2-16(3-9-20)14-29-18-10-12-31(13-11-18)23(33)21-15-30-32(22(21)24(26,27)28)19-6-4-17(25)5-7-19/h2-9,15,18,29H,10-14H2,1H3
InChIKeyKDDVAGYCYWLONR-UHFFFAOYSA-N
XLogP4.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone (CID 21105202) is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone is COc1ccc(CNC2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)CC2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone?
The InChIKey is KDDVAGYCYWLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2/c1-34-20-8-2-16(3-9-20)14-29-18-10-12-31(13-11-18)23(33)21-15-30-32(22(21)24(26,27)28)19-6-4-17(25)5-7-19/h2-9,15,18,29H,10-14H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone?
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone has a molecular weight of 492.93 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 21105202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).