(2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone

C18H21ClFN3O — CID 52906669

IUPAC(2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cc(C)n(CC2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C18H21ClFN3O/c1-12-10-13(2)23(21-12)11-14-6-8-22(9-7-14)18(24)17-15(19)4-3-5-16(17)20/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyRRQOACRAYUHOHH-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.84
Rot. Bonds3

About (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 52906669) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
PubChem CID52906669
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name(2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cc(C)n(CC2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C18H21ClFN3O/c1-12-10-13(2)23(21-12)11-14-6-8-22(9-7-14)18(24)17-15(19)4-3-5-16(17)20/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyRRQOACRAYUHOHH-UHFFFAOYSA-N
XLogP3.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone (CID 52906669) is (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1cc(C)n(CC2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is RRQOACRAYUHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O/c1-12-10-13(2)23(21-12)11-14-6-8-22(9-7-14)18(24)17-15(19)4-3-5-16(17)20/h3-5,10,14H,6-9,11H2,1-2H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 349.84 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 52906669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).