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

C28H34F3N5O5S — CID 67341846

IUPACN-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC[C@@H](NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C28H34F3N5O5S/c1-18(37)36-10-4-7-22(17-36)33-25(38)13-19-8-11-35(12-9-19)26-24(15-23(16-32-26)42(2,40)41)34-27(39)20-5-3-6-21(14-20)28(29,30)31/h3,5-6,14-16,19,22H,4,7-13,17H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1
InChIKeyQXYVPPWEMWOWHJ-JOCHJYFZSA-N
MW609.67 g/mol
LogP3.49
Rot. Bonds7

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

N-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 67341846) has the molecular formula C28H34F3N5O5S and a molecular weight of 609.67 g/mol. Its IUPAC name is N-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID67341846
Molecular FormulaC28H34F3N5O5S
Molecular Weight609.67 g/mol
Exact Mass609.22
IUPAC NameN-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC[C@@H](NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C28H34F3N5O5S/c1-18(37)36-10-4-7-22(17-36)33-25(38)13-19-8-11-35(12-9-19)26-24(15-23(16-32-26)42(2,40)41)34-27(39)20-5-3-6-21(14-20)28(29,30)31/h3,5-6,14-16,19,22H,4,7-13,17H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1
InChIKeyQXYVPPWEMWOWHJ-JOCHJYFZSA-N
XLogP3.49
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.67
LogP ≤ 53.49
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-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 67341846) is N-[2-[4-[2-[[(3R)-1-acetylpiperidin-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-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CC(=O)N1CCC[C@@H](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-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QXYVPPWEMWOWHJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34F3N5O5S/c1-18(37)36-10-4-7-22(17-36)33-25(38)13-19-8-11-35(12-9-19)26-24(15-23(16-32-26)42(2,40)41)34-27(39)20-5-3-6-21(14-20)28(29,30)31/h3,5-6,14-16,19,22H,4,7-13,17H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1.
What are the key properties of N-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[2-[4-[2-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 609.67 g/mol, XLogP of 3.49, 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-[[(3R)-1-acetylpiperidin-3-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67341846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).