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

C30H26F8N2O3S — CID 118218875

IUPAC4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide
SMILESO=C(NC1(c2ccncc2)CC1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H26F8N2O3S/c31-23-5-7-24(8-6-23)44(42,43)27(21-1-3-22(4-2-21)28(32,29(33,34)35)30(36,37)38)13-9-19(10-14-27)25(41)40-26(15-16-26)20-11-17-39-18-12-20/h1-8,11-12,17-19H,9-10,13-16H2,(H,40,41)
InChIKeyVTFBQIFFZNMJME-UHFFFAOYSA-N
MW646.60 g/mol
LogP7.18
Rot. Bonds7

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

4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide (PubChem CID 118218875) has the molecular formula C30H26F8N2O3S and a molecular weight of 646.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide
PubChem CID118218875
Molecular FormulaC30H26F8N2O3S
Molecular Weight646.60 g/mol
Exact Mass646.15
IUPAC Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide
SMILESO=C(NC1(c2ccncc2)CC1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H26F8N2O3S/c31-23-5-7-24(8-6-23)44(42,43)27(21-1-3-22(4-2-21)28(32,29(33,34)35)30(36,37)38)13-9-19(10-14-27)25(41)40-26(15-16-26)20-11-17-39-18-12-20/h1-8,11-12,17-19H,9-10,13-16H2,(H,40,41)
InChIKeyVTFBQIFFZNMJME-UHFFFAOYSA-N
XLogP7.18
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 57.18
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-(1-pyridin-4-ylcyclopropyl)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-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide (CID 118218875) is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)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-(1-pyridin-4-ylcyclopropyl)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-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide is O=C(NC1(c2ccncc2)CC1)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-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide?
The InChIKey is VTFBQIFFZNMJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F8N2O3S/c31-23-5-7-24(8-6-23)44(42,43)27(21-1-3-22(4-2-21)28(32,29(33,34)35)30(36,37)38)13-9-19(10-14-27)25(41)40-26(15-16-26)20-11-17-39-18-12-20/h1-8,11-12,17-19H,9-10,13-16H2,(H,40,41).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide has a molecular weight of 646.60 g/mol, XLogP of 7.18, 7 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-(1-pyridin-4-ylcyclopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118218875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).