4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C30H29F8NO5S — CID 118217612

IUPAC4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)c(C4CC4)c3)C2)CC1
InChIInChI=1S/C30H29F8NO5S/c31-24-12-11-22(15-23(24)17-1-2-17)45(43,44)27(13-14-39(16-27)25(40)18-3-5-19(6-4-18)26(41)42)20-7-9-21(10-8-20)28(32,29(33,34)35)30(36,37)38/h7-12,15,17-19H,1-6,13-14,16H2,(H,41,42)/t18?,19?,27-/m0/s1
InChIKeyLWEFWPKVZAGQGI-BNXSYVIRSA-N
MW667.62 g/mol
LogP6.78
Rot. Bonds7

About 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217612) has the molecular formula C30H29F8NO5S and a molecular weight of 667.62 g/mol. Its IUPAC name is 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217612
Molecular FormulaC30H29F8NO5S
Molecular Weight667.62 g/mol
Exact Mass667.16
IUPAC Name4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)c(C4CC4)c3)C2)CC1
InChIInChI=1S/C30H29F8NO5S/c31-24-12-11-22(15-23(24)17-1-2-17)45(43,44)27(13-14-39(16-27)25(40)18-3-5-19(6-4-18)26(41)42)20-7-9-21(10-8-20)28(32,29(33,34)35)30(36,37)38/h7-12,15,17-19H,1-6,13-14,16H2,(H,41,42)/t18?,19?,27-/m0/s1
InChIKeyLWEFWPKVZAGQGI-BNXSYVIRSA-N
XLogP6.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217612) is 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)c(C4CC4)c3)C2)CC1.
What is the InChIKey of 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is LWEFWPKVZAGQGI-BNXSYVIRSA-N. The full InChI is InChI=1S/C30H29F8NO5S/c31-24-12-11-22(15-23(24)17-1-2-17)45(43,44)27(13-14-39(16-27)25(40)18-3-5-19(6-4-18)26(41)42)20-7-9-21(10-8-20)28(32,29(33,34)35)30(36,37)38/h7-12,15,17-19H,1-6,13-14,16H2,(H,41,42)/t18?,19?,27-/m0/s1.
What are the key properties of 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 667.62 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-cyclopropyl-4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).