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

C27H23ClFN3O — CID 46704939

IUPAC(2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C27H23ClFN3O/c28-22-12-7-13-23(29)26(22)27(33)31-16-14-21(15-17-31)32-25(20-10-5-2-6-11-20)18-24(30-32)19-8-3-1-4-9-19/h1-13,18,21H,14-17H2
InChIKeyMKOQTQXBUOQSAV-UHFFFAOYSA-N
MW459.95 g/mol
LogP6.49
Rot. Bonds4

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

(2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46704939) has the molecular formula C27H23ClFN3O and a molecular weight of 459.95 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
PubChem CID46704939
Molecular FormulaC27H23ClFN3O
Molecular Weight459.95 g/mol
Exact Mass459.15
IUPAC Name(2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C27H23ClFN3O/c28-22-12-7-13-23(29)26(22)27(33)31-16-14-21(15-17-31)32-25(20-10-5-2-6-11-20)18-24(30-32)19-8-3-1-4-9-19/h1-13,18,21H,14-17H2
InChIKeyMKOQTQXBUOQSAV-UHFFFAOYSA-N
XLogP6.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 56.49
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-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone (CID 46704939) is (2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone is O=C(c1c(F)cccc1Cl)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is MKOQTQXBUOQSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O/c28-22-12-7-13-23(29)26(22)27(33)31-16-14-21(15-17-31)32-25(20-10-5-2-6-11-20)18-24(30-32)19-8-3-1-4-9-19/h1-13,18,21H,14-17H2.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 459.95 g/mol, XLogP of 6.49, 4 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-diphenylpyrazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46704939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).