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

C23H27F4N3O3S — CID 118707573

IUPAC(2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O3S/c1-14(16-8-10-19(18(24)12-16)30-34(2,32)33)22(31)28-13-17-9-11-20(23(25,26)27)29-21(17)15-6-4-3-5-7-15/h8-12,14-15,30H,3-7,13H2,1-2H3,(H,28,31)/t14-/m0/s1
InChIKeyWVMIAHSJCZIZEJ-AWEZNQCLSA-N
MW501.55 g/mol
LogP5.08
Rot. Bonds7

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

(2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 118707573) has the molecular formula C23H27F4N3O3S and a molecular weight of 501.55 g/mol. Its IUPAC name is (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID118707573
Molecular FormulaC23H27F4N3O3S
Molecular Weight501.55 g/mol
Exact Mass501.17
IUPAC Name(2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O3S/c1-14(16-8-10-19(18(24)12-16)30-34(2,32)33)22(31)28-13-17-9-11-20(23(25,26)27)29-21(17)15-6-4-3-5-7-15/h8-12,14-15,30H,3-7,13H2,1-2H3,(H,28,31)/t14-/m0/s1
InChIKeyWVMIAHSJCZIZEJ-AWEZNQCLSA-N
XLogP5.08
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 118707573) is (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is WVMIAHSJCZIZEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F4N3O3S/c1-14(16-8-10-19(18(24)12-16)30-34(2,32)33)22(31)28-13-17-9-11-20(23(25,26)27)29-21(17)15-6-4-3-5-7-15/h8-12,14-15,30H,3-7,13H2,1-2H3,(H,28,31)/t14-/m0/s1.
What are the key properties of (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
(2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 501.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-cyclohexyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 118707573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).