4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide

C29H26F8N2O3S — CID 118218840

IUPAC4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H26F8N2O3S/c30-23-5-7-24(8-6-23)43(41,42)26(21-1-3-22(4-2-21)27(31,28(32,33)34)29(35,36)37)14-9-20(10-15-26)25(40)39-18-13-19-11-16-38-17-12-19/h1-8,11-12,16-17,20H,9-10,13-15,18H2,(H,39,40)
InChIKeyKCZQPHMHDGEEBG-UHFFFAOYSA-N
MW634.59 g/mol
LogP6.73
Rot. Bonds8

About 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide

4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide (PubChem CID 118218840) has the molecular formula C29H26F8N2O3S and a molecular weight of 634.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
PubChem CID118218840
Molecular FormulaC29H26F8N2O3S
Molecular Weight634.59 g/mol
Exact Mass634.15
IUPAC Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H26F8N2O3S/c30-23-5-7-24(8-6-23)43(41,42)26(21-1-3-22(4-2-21)27(31,28(32,33)34)29(35,36)37)14-9-20(10-15-26)25(40)39-18-13-19-11-16-38-17-12-19/h1-8,11-12,16-17,20H,9-10,13-15,18H2,(H,39,40)
InChIKeyKCZQPHMHDGEEBG-UHFFFAOYSA-N
XLogP6.73
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide (CID 118218840) is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide is O=C(NCCc1ccncc1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide?
The InChIKey is KCZQPHMHDGEEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F8N2O3S/c30-23-5-7-24(8-6-23)43(41,42)26(21-1-3-22(4-2-21)27(31,28(32,33)34)29(35,36)37)14-9-20(10-15-26)25(40)39-18-13-19-11-16-38-17-12-19/h1-8,11-12,16-17,20H,9-10,13-15,18H2,(H,39,40).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide has a molecular weight of 634.59 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118218840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).