4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide

C26H22ClFN2OS — CID 134263525

IUPAC4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)Nc4ccc(F)cc4)cc3Cl)cs2)ccn1
InChIInChI=1S/C26H22ClFN2OS/c1-26(2,3)24-14-16(10-11-29-24)23-13-18(15-32-23)21-9-4-17(12-22(21)27)25(31)30-20-7-5-19(28)6-8-20/h4-15H,1-3H3,(H,30,31)
InChIKeyIANLUBZXBKRTCM-UHFFFAOYSA-N
MW464.99 g/mol
LogP7.82
Rot. Bonds4

About 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide

4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide (PubChem CID 134263525) has the molecular formula C26H22ClFN2OS and a molecular weight of 464.99 g/mol. Its IUPAC name is 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide
PubChem CID134263525
Molecular FormulaC26H22ClFN2OS
Molecular Weight464.99 g/mol
Exact Mass464.11
IUPAC Name4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)Nc4ccc(F)cc4)cc3Cl)cs2)ccn1
InChIInChI=1S/C26H22ClFN2OS/c1-26(2,3)24-14-16(10-11-29-24)23-13-18(15-32-23)21-9-4-17(12-22(21)27)25(31)30-20-7-5-19(28)6-8-20/h4-15H,1-3H3,(H,30,31)
InChIKeyIANLUBZXBKRTCM-UHFFFAOYSA-N
XLogP7.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 57.82
H-Bond Donors ≤ 51
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-chloro-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide (CID 134263525) is 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)Nc4ccc(F)cc4)cc3Cl)cs2)ccn1.
What is the InChIKey of 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide?
The InChIKey is IANLUBZXBKRTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2OS/c1-26(2,3)24-14-16(10-11-29-24)23-13-18(15-32-23)21-9-4-17(12-22(21)27)25(31)30-20-7-5-19(28)6-8-20/h4-15H,1-3H3,(H,30,31).
What are the key properties of 4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide?
4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chloro-N-(4-fluorophenyl)benzamide has a molecular weight of 464.99 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 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-chloro-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 134263525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).