N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide

C28H24F8N2O3S — CID 118218808

IUPACN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24F8N2O3S/c29-21-5-7-23(8-6-21)42(40,41)25(13-9-22(10-14-25)38-24(39)17-18-11-15-37-16-12-18)19-1-3-20(4-2-19)26(30,27(31,32)33)28(34,35)36/h1-8,11-12,15-16,22H,9-10,13-14,17H2,(H,38,39)
InChIKeyMRIBTUKAFWRHNE-UHFFFAOYSA-N
MW620.56 g/mol
LogP6.48
Rot. Bonds7

About N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide (PubChem CID 118218808) 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]cyclohexyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide
PubChem CID118218808
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]cyclohexyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24F8N2O3S/c29-21-5-7-23(8-6-21)42(40,41)25(13-9-22(10-14-25)38-24(39)17-18-11-15-37-16-12-18)19-1-3-20(4-2-19)26(30,27(31,32)33)28(34,35)36/h1-8,11-12,15-16,22H,9-10,13-14,17H2,(H,38,39)
InChIKeyMRIBTUKAFWRHNE-UHFFFAOYSA-N
XLogP6.48
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]cyclohexyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide (CID 118218808) is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide is O=C(Cc1ccncc1)NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide?
The InChIKey is MRIBTUKAFWRHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8N2O3S/c29-21-5-7-23(8-6-21)42(40,41)25(13-9-22(10-14-25)38-24(39)17-18-11-15-37-16-12-18)19-1-3-20(4-2-19)26(30,27(31,32)33)28(34,35)36/h1-8,11-12,15-16,22H,9-10,13-14,17H2,(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]cyclohexyl]-2-pyridin-4-ylacetamide?
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-2-pyridin-4-ylacetamide has a molecular weight of 620.56 g/mol, XLogP of 6.48, 7 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]cyclohexyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 118218808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).