[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone

C25H25ClF2N2OS — CID 134273161

IUPAC[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3Cl)cs2)ccn1
InChIInChI=1S/C25H25ClF2N2OS/c1-24(2,3)22-14-16(6-9-29-22)21-13-18(15-32-21)19-5-4-17(12-20(19)26)23(31)30-10-7-25(27,28)8-11-30/h4-6,9,12-15H,7-8,10-11H2,1-3H3
InChIKeyKZXCHPIQELATGZ-UHFFFAOYSA-N
MW475.00 g/mol
LogP7.30
Rot. Bonds3

About [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone

[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 134273161) has the molecular formula C25H25ClF2N2OS and a molecular weight of 475.00 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID134273161
Molecular FormulaC25H25ClF2N2OS
Molecular Weight475.00 g/mol
Exact Mass474.13
IUPAC Name[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3Cl)cs2)ccn1
InChIInChI=1S/C25H25ClF2N2OS/c1-24(2,3)22-14-16(6-9-29-22)21-13-18(15-32-21)19-5-4-17(12-20(19)26)23(31)30-10-7-25(27,28)8-11-30/h4-6,9,12-15H,7-8,10-11H2,1-3H3
InChIKeyKZXCHPIQELATGZ-UHFFFAOYSA-N
XLogP7.30
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 134273161) is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3Cl)cs2)ccn1.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is KZXCHPIQELATGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2OS/c1-24(2,3)22-14-16(6-9-29-22)21-13-18(15-32-21)19-5-4-17(12-20(19)26)23(31)30-10-7-25(27,28)8-11-30/h4-6,9,12-15H,7-8,10-11H2,1-3H3.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 475.00 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 134273161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).