N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H34F3N5O4S — CID 67341283

IUPACN-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C27H34F3N5O4S/c1-34-10-4-7-21(17-34)32-24(36)13-18-8-11-35(12-9-18)25-23(15-22(16-31-25)40(2,38)39)33-26(37)19-5-3-6-20(14-19)27(28,29)30/h3,5-6,14-16,18,21H,4,7-13,17H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyJKGKLKWUUWJVGN-UHFFFAOYSA-N
MW581.66 g/mol
LogP3.57
Rot. Bonds7

About N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 67341283) has the molecular formula C27H34F3N5O4S and a molecular weight of 581.66 g/mol. Its IUPAC name is N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID67341283
Molecular FormulaC27H34F3N5O4S
Molecular Weight581.66 g/mol
Exact Mass581.23
IUPAC NameN-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C27H34F3N5O4S/c1-34-10-4-7-21(17-34)32-24(36)13-18-8-11-35(12-9-18)25-23(15-22(16-31-25)40(2,38)39)33-26(37)19-5-3-6-20(14-19)27(28,29)30/h3,5-6,14-16,18,21H,4,7-13,17H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyJKGKLKWUUWJVGN-UHFFFAOYSA-N
XLogP3.57
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 67341283) is N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CN1CCCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JKGKLKWUUWJVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4S/c1-34-10-4-7-21(17-34)32-24(36)13-18-8-11-35(12-9-18)25-23(15-22(16-31-25)40(2,38)39)33-26(37)19-5-3-6-20(14-19)27(28,29)30/h3,5-6,14-16,18,21H,4,7-13,17H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 581.66 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67341283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).