4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C31H32F7NO6S — CID 118217769

IUPAC4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCC4CC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C31H32F7NO6S/c32-24-11-13-25(14-12-24)46(43,44)28(15-16-39(18-28)26(40)20-3-5-21(6-4-20)27(41)42)22-7-9-23(10-8-22)29(30(33,34)35,31(36,37)38)45-17-19-1-2-19/h7-14,19-21H,1-6,15-18H2,(H,41,42)/t20?,21?,28-/m0/s1
InChIKeyCMKVYYJUUIUKCS-ZAFMFWTISA-N
MW679.65 g/mol
LogP6.36
Rot. Bonds9

About 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217769) has the molecular formula C31H32F7NO6S and a molecular weight of 679.65 g/mol. Its IUPAC name is 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217769
Molecular FormulaC31H32F7NO6S
Molecular Weight679.65 g/mol
Exact Mass679.18
IUPAC Name4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCC4CC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C31H32F7NO6S/c32-24-11-13-25(14-12-24)46(43,44)28(15-16-39(18-28)26(40)20-3-5-21(6-4-20)27(41)42)22-7-9-23(10-8-22)29(30(33,34)35,31(36,37)38)45-17-19-1-2-19/h7-14,19-21H,1-6,15-18H2,(H,41,42)/t20?,21?,28-/m0/s1
InChIKeyCMKVYYJUUIUKCS-ZAFMFWTISA-N
XLogP6.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217769) is 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCC4CC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is CMKVYYJUUIUKCS-ZAFMFWTISA-N. The full InChI is InChI=1S/C31H32F7NO6S/c32-24-11-13-25(14-12-24)46(43,44)28(15-16-39(18-28)26(40)20-3-5-21(6-4-20)27(41)42)22-7-9-23(10-8-22)29(30(33,34)35,31(36,37)38)45-17-19-1-2-19/h7-14,19-21H,1-6,15-18H2,(H,41,42)/t20?,21?,28-/m0/s1.
What are the key properties of 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 679.65 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).