4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid

C14H15ClF3NO4S — CID 136583406

IUPAC4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCS(=O)(=O)[C@@H]1CN(Cc2cc(C(=O)O)ccc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H15ClF3NO4S/c1-24(22,23)12-7-19(6-10(12)14(16,17)18)5-9-4-8(13(20)21)2-3-11(9)15/h2-4,10,12H,5-7H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyLYDLOTXLLBUSDR-ZYHUDNBSSA-N
MW385.79 g/mol
LogP2.45
Rot. Bonds4

About 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid

4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 136583406) has the molecular formula C14H15ClF3NO4S and a molecular weight of 385.79 g/mol. Its IUPAC name is 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID136583406
Molecular FormulaC14H15ClF3NO4S
Molecular Weight385.79 g/mol
Exact Mass385.04
IUPAC Name4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCS(=O)(=O)[C@@H]1CN(Cc2cc(C(=O)O)ccc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H15ClF3NO4S/c1-24(22,23)12-7-19(6-10(12)14(16,17)18)5-9-4-8(13(20)21)2-3-11(9)15/h2-4,10,12H,5-7H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyLYDLOTXLLBUSDR-ZYHUDNBSSA-N
XLogP2.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 136583602
4-chloro-3-ethylbenzoic acid
CID 21412279
4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
CID 136550574
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941
4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid
CID 138003876
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid
CID 167962240
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 146093085

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 136583406) is 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid is CS(=O)(=O)[C@@H]1CN(Cc2cc(C(=O)O)ccc2Cl)C[C@H]1C(F)(F)F.
What is the InChIKey of 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is LYDLOTXLLBUSDR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H15ClF3NO4S/c1-24(22,23)12-7-19(6-10(12)14(16,17)18)5-9-4-8(13(20)21)2-3-11(9)15/h2-4,10,12H,5-7H2,1H3,(H,20,21)/t10-,12-/m1/s1.
What are the key properties of 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid?
4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 385.79 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136583406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).