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

C27H25F8NO6S — CID 118217595

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(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/C27H25F8NO6S/c28-19-5-7-20(8-6-19)43(41,42)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)13-14-36(15-24)22(39)23(40)11-9-16(10-12-23)21(37)38/h1-8,16,40H,9-15H2,(H,37,38)/t16?,23?,24-/m0/s1
InChIKeyBOILSPDFARREIP-ZBYWLKIMSA-N
MW643.55 g/mol
LogP5.02
Rot. Bonds6

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-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-hydroxycyclohexane-1-carboxylic acid (PubChem CID 118217595) has the molecular formula C27H25F8NO6S and a molecular weight of 643.55 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-hydroxycyclohexane-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-hydroxycyclohexane-1-carboxylic acid
PubChem CID118217595
Molecular FormulaC27H25F8NO6S
Molecular Weight643.55 g/mol
Exact Mass643.13
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(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/C27H25F8NO6S/c28-19-5-7-20(8-6-19)43(41,42)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)13-14-36(15-24)22(39)23(40)11-9-16(10-12-23)21(37)38/h1-8,16,40H,9-15H2,(H,37,38)/t16?,23?,24-/m0/s1
InChIKeyBOILSPDFARREIP-ZBYWLKIMSA-N
XLogP5.02
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-hydroxycyclohexane-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-hydroxycyclohexane-1-carboxylic acid (CID 118217595) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-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-hydroxycyclohexane-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-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(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 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is BOILSPDFARREIP-ZBYWLKIMSA-N. The full InChI is InChI=1S/C27H25F8NO6S/c28-19-5-7-20(8-6-19)43(41,42)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)13-14-36(15-24)22(39)23(40)11-9-16(10-12-23)21(37)38/h1-8,16,40H,9-15H2,(H,37,38)/t16?,23?,24-/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-hydroxycyclohexane-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-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 643.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).