4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C31H32F7NO6S — CID 118207840

IUPAC4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(C4(O)CCC4)c3)C2)CC1
InChIInChI=1S/C31H32F7NO6S/c32-29(30(33,34)35,31(36,37)38)22-11-9-21(10-12-22)28(46(44,45)24-4-1-3-23(17-24)27(43)13-2-14-27)15-16-39(18-28)25(40)19-5-7-20(8-6-19)26(41)42/h1,3-4,9-12,17,19-20,43H,2,5-8,13-16,18H2,(H,41,42)
InChIKeyLISNPSULOAVPCX-UHFFFAOYSA-N
MW679.65 g/mol
LogP6.14
Rot. Bonds7

About 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118207840) has the molecular formula C31H32F7NO6S and a molecular weight of 679.65 g/mol. Its IUPAC name is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118207840
Molecular FormulaC31H32F7NO6S
Molecular Weight679.65 g/mol
Exact Mass679.18
IUPAC Name4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(C4(O)CCC4)c3)C2)CC1
InChIInChI=1S/C31H32F7NO6S/c32-29(30(33,34)35,31(36,37)38)22-11-9-21(10-12-22)28(46(44,45)24-4-1-3-23(17-24)27(43)13-2-14-27)15-16-39(18-28)25(40)19-5-7-20(8-6-19)26(41)42/h1,3-4,9-12,17,19-20,43H,2,5-8,13-16,18H2,(H,41,42)
InChIKeyLISNPSULOAVPCX-UHFFFAOYSA-N
XLogP6.14
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118207840) is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(C4(O)CCC4)c3)C2)CC1.
What is the InChIKey of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is LISNPSULOAVPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F7NO6S/c32-29(30(33,34)35,31(36,37)38)22-11-9-21(10-12-22)28(46(44,45)24-4-1-3-23(17-24)27(43)13-2-14-27)15-16-39(18-28)25(40)19-5-7-20(8-6-19)26(41)42/h1,3-4,9-12,17,19-20,43H,2,5-8,13-16,18H2,(H,41,42).
What are the key properties of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 679.65 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-hydroxycyclobutyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118207840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).