3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

C26H30ClF3N4O4S — CID 67343913

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(C(F)(F)F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H30ClF3N4O4S/c1-39(37,38)21-15-22(32-25(36)18-3-2-4-20(27)14-18)24(31-16-21)34-9-5-17(6-10-34)13-23(35)33-11-7-19(8-12-33)26(28,29)30/h2-4,14-17,19H,5-13H2,1H3,(H,32,36)
InChIKeyJIPDUFICHSILSZ-UHFFFAOYSA-N
MW587.06 g/mol
LogP4.80
Rot. Bonds6

About 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 67343913) has the molecular formula C26H30ClF3N4O4S and a molecular weight of 587.06 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID67343913
Molecular FormulaC26H30ClF3N4O4S
Molecular Weight587.06 g/mol
Exact Mass586.16
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(C(F)(F)F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H30ClF3N4O4S/c1-39(37,38)21-15-22(32-25(36)18-3-2-4-20(27)14-18)24(31-16-21)34-9-5-17(6-10-34)13-23(35)33-11-7-19(8-12-33)26(28,29)30/h2-4,14-17,19H,5-13H2,1H3,(H,32,36)
InChIKeyJIPDUFICHSILSZ-UHFFFAOYSA-N
XLogP4.80
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.06
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 67343913) is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(C(F)(F)F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is JIPDUFICHSILSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O4S/c1-39(37,38)21-15-22(32-25(36)18-3-2-4-20(27)14-18)24(31-16-21)34-9-5-17(6-10-34)13-23(35)33-11-7-19(8-12-33)26(28,29)30/h2-4,14-17,19H,5-13H2,1H3,(H,32,36).
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 587.06 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 67343913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).