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

C30H31F8NO5S — CID 118217859

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCC(C(=O)O)CC1
InChIInChI=1S/C30H31F8NO5S/c1-2-13-26(14-11-19(12-15-26)24(40)41)25(42)39-17-16-27(18-39,45(43,44)23-9-7-22(31)8-10-23)20-3-5-21(6-4-20)28(32,29(33,34)35)30(36,37)38/h3-10,19H,2,11-18H2,1H3,(H,40,41)/t19?,26?,27-/m0/s1
InChIKeySJFLTEYVNDWHPL-OEKBCGQZSA-N
MW669.63 g/mol
LogP7.08
Rot. Bonds8

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

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 118217859) has the molecular formula C30H31F8NO5S and a molecular weight of 669.63 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID118217859
Molecular FormulaC30H31F8NO5S
Molecular Weight669.63 g/mol
Exact Mass669.18
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCC(C(=O)O)CC1
InChIInChI=1S/C30H31F8NO5S/c1-2-13-26(14-11-19(12-15-26)24(40)41)25(42)39-17-16-27(18-39,45(43,44)23-9-7-22(31)8-10-23)20-3-5-21(6-4-20)28(32,29(33,34)35)30(36,37)38/h3-10,19H,2,11-18H2,1H3,(H,40,41)/t19?,26?,27-/m0/s1
InChIKeySJFLTEYVNDWHPL-OEKBCGQZSA-N
XLogP7.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid (CID 118217859) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is SJFLTEYVNDWHPL-OEKBCGQZSA-N. The full InChI is InChI=1S/C30H31F8NO5S/c1-2-13-26(14-11-19(12-15-26)24(40)41)25(42)39-17-16-27(18-39,45(43,44)23-9-7-22(31)8-10-23)20-3-5-21(6-4-20)28(32,29(33,34)35)30(36,37)38/h3-10,19H,2,11-18H2,1H3,(H,40,41)/t19?,26?,27-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid?
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 669.63 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).