3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C26H31ClF2N4O4S — CID 67341097

IUPAC3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H31ClF2N4O4S/c1-38(36,37)21-15-22(32-25(35)18-3-2-4-19(27)14-18)24(30-16-21)33-11-7-17(8-12-33)13-23(34)31-20-5-9-26(28,29)10-6-20/h2-4,14-17,20H,5-13H2,1H3,(H,31,34)(H,32,35)
InChIKeyULAKPAAXGNDFGH-UHFFFAOYSA-N
MW569.07 g/mol
LogP4.69
Rot. Bonds7

About 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67341097) has the molecular formula C26H31ClF2N4O4S and a molecular weight of 569.07 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67341097
Molecular FormulaC26H31ClF2N4O4S
Molecular Weight569.07 g/mol
Exact Mass568.17
IUPAC Name3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H31ClF2N4O4S/c1-38(36,37)21-15-22(32-25(35)18-3-2-4-19(27)14-18)24(30-16-21)33-11-7-17(8-12-33)13-23(34)31-20-5-9-26(28,29)10-6-20/h2-4,14-17,20H,5-13H2,1H3,(H,31,34)(H,32,35)
InChIKeyULAKPAAXGNDFGH-UHFFFAOYSA-N
XLogP4.69
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.07
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67341097) is 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is ULAKPAAXGNDFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N4O4S/c1-38(36,37)21-15-22(32-25(35)18-3-2-4-19(27)14-18)24(30-16-21)33-11-7-17(8-12-33)13-23(34)31-20-5-9-26(28,29)10-6-20/h2-4,14-17,20H,5-13H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 569.07 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67341097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).