(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C22H26F4N4O3S — CID 25063559

IUPAC(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H26F4N4O3S/c1-14(15-6-8-18(17(23)12-15)29-34(2,32)33)21(31)27-13-16-7-9-19(22(24,25)26)28-20(16)30-10-4-3-5-11-30/h6-9,12,14,29H,3-5,10-11,13H2,1-2H3,(H,27,31)/t14-/m0/s1
InChIKeyKUJQUHGRGKKEPO-AWEZNQCLSA-N
MW502.53 g/mol
LogP4.02
Rot. Bonds7

About (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 25063559) has the molecular formula C22H26F4N4O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID25063559
Molecular FormulaC22H26F4N4O3S
Molecular Weight502.53 g/mol
Exact Mass502.17
IUPAC Name(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H26F4N4O3S/c1-14(15-6-8-18(17(23)12-15)29-34(2,32)33)21(31)27-13-16-7-9-19(22(24,25)26)28-20(16)30-10-4-3-5-11-30/h6-9,12,14,29H,3-5,10-11,13H2,1-2H3,(H,27,31)/t14-/m0/s1
InChIKeyKUJQUHGRGKKEPO-AWEZNQCLSA-N
XLogP4.02
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 25063559) is (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is KUJQUHGRGKKEPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F4N4O3S/c1-14(15-6-8-18(17(23)12-15)29-34(2,32)33)21(31)27-13-16-7-9-19(22(24,25)26)28-20(16)30-10-4-3-5-11-30/h6-9,12,14,29H,3-5,10-11,13H2,1-2H3,(H,27,31)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 502.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 25063559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).