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

C29H29F8NO5S — CID 118217863

IUPAC1-ethyl-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H29F8NO5S/c1-2-25(24(40)41)13-11-18(12-14-25)23(39)38-16-15-26(17-38,44(42,43)22-9-7-21(30)8-10-22)19-3-5-20(6-4-19)27(31,28(32,33)34)29(35,36)37/h3-10,18H,2,11-17H2,1H3,(H,40,41)/t18?,25?,26-/m0/s1
InChIKeyNMDBMKMFARAOPP-JXURVNHXSA-N
MW655.60 g/mol
LogP6.69
Rot. Bonds7

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

1-ethyl-4-[(3R)-3-(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 118217863) has the molecular formula C29H29F8NO5S and a molecular weight of 655.60 g/mol. Its IUPAC name is 1-ethyl-4-[(3R)-3-(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 Name1-ethyl-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217863
Molecular FormulaC29H29F8NO5S
Molecular Weight655.60 g/mol
Exact Mass655.16
IUPAC Name1-ethyl-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H29F8NO5S/c1-2-25(24(40)41)13-11-18(12-14-25)23(39)38-16-15-26(17-38,44(42,43)22-9-7-21(30)8-10-22)19-3-5-20(6-4-19)27(31,28(32,33)34)29(35,36)37/h3-10,18H,2,11-17H2,1H3,(H,40,41)/t18?,25?,26-/m0/s1
InChIKeyNMDBMKMFARAOPP-JXURVNHXSA-N
XLogP6.69
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.60
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3R)-3-(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 1-ethyl-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217863) is 1-ethyl-4-[(3R)-3-(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 1-ethyl-4-[(3R)-3-(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 1-ethyl-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-ethyl-4-[(3R)-3-(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 NMDBMKMFARAOPP-JXURVNHXSA-N. The full InChI is InChI=1S/C29H29F8NO5S/c1-2-25(24(40)41)13-11-18(12-14-25)23(39)38-16-15-26(17-38,44(42,43)22-9-7-21(30)8-10-22)19-3-5-20(6-4-19)27(31,28(32,33)34)29(35,36)37/h3-10,18H,2,11-17H2,1H3,(H,40,41)/t18?,25?,26-/m0/s1.
What are the key properties of 1-ethyl-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
1-ethyl-4-[(3R)-3-(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 655.60 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3R)-3-(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 118217863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).