4-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid

C28H27F8NO6S — CID 131636475

IUPAC4-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)[C@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3(O)CCC(C(=O)O)CC3)C2)ccc1F
InChIInChI=1S/C28H27F8NO6S/c1-16-14-20(6-7-21(16)29)44(42,43)25(18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36)12-13-37(15-25)23(40)24(41)10-8-17(9-11-24)22(38)39/h2-7,14,17,41H,8-13,15H2,1H3,(H,38,39)/t17?,24?,25-/m1/s1
InChIKeyUETHJQAVQPVEBU-XPBUXGOKSA-N
MW657.58 g/mol
LogP5.33
Rot. Bonds6

About 4-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 131636475) has the molecular formula C28H27F8NO6S and a molecular weight of 657.58 g/mol. Its IUPAC name is 4-[(3S)-3-(4-fluoro-3-methylphenyl)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-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID131636475
Molecular FormulaC28H27F8NO6S
Molecular Weight657.58 g/mol
Exact Mass657.14
IUPAC Name4-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)[C@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3(O)CCC(C(=O)O)CC3)C2)ccc1F
InChIInChI=1S/C28H27F8NO6S/c1-16-14-20(6-7-21(16)29)44(42,43)25(18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36)12-13-37(15-25)23(40)24(41)10-8-17(9-11-24)22(38)39/h2-7,14,17,41H,8-13,15H2,1H3,(H,38,39)/t17?,24?,25-/m1/s1
InChIKeyUETHJQAVQPVEBU-XPBUXGOKSA-N
XLogP5.33
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-fluoro-3-methylphenyl)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-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 131636475) is 4-[(3S)-3-(4-fluoro-3-methylphenyl)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-[(3S)-3-(4-fluoro-3-methylphenyl)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-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid is Cc1cc(S(=O)(=O)[C@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3(O)CCC(C(=O)O)CC3)C2)ccc1F.
What is the InChIKey of 4-[(3S)-3-(4-fluoro-3-methylphenyl)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 UETHJQAVQPVEBU-XPBUXGOKSA-N. The full InChI is InChI=1S/C28H27F8NO6S/c1-16-14-20(6-7-21(16)29)44(42,43)25(18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36)12-13-37(15-25)23(40)24(41)10-8-17(9-11-24)22(38)39/h2-7,14,17,41H,8-13,15H2,1H3,(H,38,39)/t17?,24?,25-/m1/s1.
What are the key properties of 4-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(3S)-3-(4-fluoro-3-methylphenyl)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 657.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-fluoro-3-methylphenyl)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 131636475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).