N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide

C28H24F8N2O3S — CID 123896223

IUPACN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide
SMILESCC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1NC(=O)c1cccnc1
InChIInChI=1S/C28H24F8N2O3S/c1-17-15-25(42(40,41)22-10-8-21(29)9-11-22,13-12-23(17)38-24(39)18-3-2-14-37-16-18)19-4-6-20(7-5-19)26(30,27(31,32)33)28(34,35)36/h2-11,14,16-17,23H,12-13,15H2,1H3,(H,38,39)
InChIKeyUFQXHYFEIGMGHH-UHFFFAOYSA-N
MW620.56 g/mol
LogP6.80
Rot. Bonds6

About N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide (PubChem CID 123896223) has the molecular formula C28H24F8N2O3S and a molecular weight of 620.56 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide
PubChem CID123896223
Molecular FormulaC28H24F8N2O3S
Molecular Weight620.56 g/mol
Exact Mass620.14
IUPAC NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide
SMILESCC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1NC(=O)c1cccnc1
InChIInChI=1S/C28H24F8N2O3S/c1-17-15-25(42(40,41)22-10-8-21(29)9-11-22,13-12-23(17)38-24(39)18-3-2-14-37-16-18)19-4-6-20(7-5-19)26(30,27(31,32)33)28(34,35)36/h2-11,14,16-17,23H,12-13,15H2,1H3,(H,38,39)
InChIKeyUFQXHYFEIGMGHH-UHFFFAOYSA-N
XLogP6.80
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide
CID 118218925
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304
N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]pyridine-4-carboxamide
CID 118209345
N-(2-methylcyclohexyl)pyridine-3-carboxamide
CID 11841361
N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide
CID 118220847
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 118218929
[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone
CID 123975552
N-[(2R,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54644034
4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide
CID 118209369
4-(fluoromethyl)-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217872

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide (CID 123896223) is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide is CC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1NC(=O)c1cccnc1.
What is the InChIKey of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide?
The InChIKey is UFQXHYFEIGMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8N2O3S/c1-17-15-25(42(40,41)22-10-8-21(29)9-11-22,13-12-23(17)38-24(39)18-3-2-14-37-16-18)19-4-6-20(7-5-19)26(30,27(31,32)33)28(34,35)36/h2-11,14,16-17,23H,12-13,15H2,1H3,(H,38,39).
What are the key properties of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide?
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide has a molecular weight of 620.56 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 123896223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).