(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

C20H21ClF5NO6S — CID 87576182

IUPAC(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@H]2C[C@@H](C(=O)O)[C@H](C(=O)N3CCC(F)(F)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H21ClF5NO6S/c1-10(20(24,25)26)33-11-2-3-16(15(21)6-11)34(31,32)12-7-13(14(8-12)18(29)30)17(28)27-5-4-19(22,23)9-27/h2-3,6,10,12-14H,4-5,7-9H2,1H3,(H,29,30)/t10-,12+,13+,14+/m0/s1
InChIKeyFIPYKHNASGDYFO-IGHBBLSQSA-N
MW533.90 g/mol
LogP3.79
Rot. Bonds6

About (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 87576182) has the molecular formula C20H21ClF5NO6S and a molecular weight of 533.90 g/mol. Its IUPAC name is (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID87576182
Molecular FormulaC20H21ClF5NO6S
Molecular Weight533.90 g/mol
Exact Mass533.07
IUPAC Name(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@H]2C[C@@H](C(=O)O)[C@H](C(=O)N3CCC(F)(F)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H21ClF5NO6S/c1-10(20(24,25)26)33-11-2-3-16(15(21)6-11)34(31,32)12-7-13(14(8-12)18(29)30)17(28)27-5-4-19(22,23)9-27/h2-3,6,10,12-14H,4-5,7-9H2,1H3,(H,29,30)/t10-,12+,13+,14+/m0/s1
InChIKeyFIPYKHNASGDYFO-IGHBBLSQSA-N
XLogP3.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.90
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 87576182) is (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is C[C@H](Oc1ccc(S(=O)(=O)[C@H]2C[C@@H](C(=O)O)[C@H](C(=O)N3CCC(F)(F)C3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is FIPYKHNASGDYFO-IGHBBLSQSA-N. The full InChI is InChI=1S/C20H21ClF5NO6S/c1-10(20(24,25)26)33-11-2-3-16(15(21)6-11)34(31,32)12-7-13(14(8-12)18(29)30)17(28)27-5-4-19(22,23)9-27/h2-3,6,10,12-14H,4-5,7-9H2,1H3,(H,29,30)/t10-,12+,13+,14+/m0/s1.
What are the key properties of (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 533.90 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 87576182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).