(1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid

C24H27ClFNO2S — CID 66918675

IUPAC(1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Sc2ccccc2Cl)C[C@H]1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27ClFNO2S/c25-22-3-1-2-4-23(22)30-20-13-18(21(14-20)24(28)29)15-27-11-9-17(10-12-27)16-5-7-19(26)8-6-16/h1-8,17-18,20-21H,9-15H2,(H,28,29)/t18-,20+,21+/m0/s1
InChIKeySLHFIASWDNLRCD-CEWLAPEOSA-N
MW448.00 g/mol
LogP5.93
Rot. Bonds6

About (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 66918675) has the molecular formula C24H27ClFNO2S and a molecular weight of 448.00 g/mol. Its IUPAC name is (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID66918675
Molecular FormulaC24H27ClFNO2S
Molecular Weight448.00 g/mol
Exact Mass447.14
IUPAC Name(1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Sc2ccccc2Cl)C[C@H]1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27ClFNO2S/c25-22-3-1-2-4-23(22)30-20-13-18(21(14-20)24(28)29)15-27-11-9-17(10-12-27)16-5-7-19(26)8-6-16/h1-8,17-18,20-21H,9-15H2,(H,28,29)/t18-,20+,21+/m0/s1
InChIKeySLHFIASWDNLRCD-CEWLAPEOSA-N
XLogP5.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid (CID 66918675) is (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H](Sc2ccccc2Cl)C[C@H]1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is SLHFIASWDNLRCD-CEWLAPEOSA-N. The full InChI is InChI=1S/C24H27ClFNO2S/c25-22-3-1-2-4-23(22)30-20-13-18(21(14-20)24(28)29)15-27-11-9-17(10-12-27)16-5-7-19(26)8-6-16/h1-8,17-18,20-21H,9-15H2,(H,28,29)/t18-,20+,21+/m0/s1.
What are the key properties of (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 448.00 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-(2-chlorophenyl)sulfanyl-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).