3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C27H23ClFNO4S — CID 23734743

IUPAC3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)C1CC1
InChIInChI=1S/C27H23ClFNO4S/c1-27(26(33)34)22(15-6-10-18(28)11-7-15)21(24(31)20-3-2-14-35-20)23(16-8-12-19(29)13-9-16)30(27)25(32)17-4-5-17/h2-3,6-14,17,21-23H,4-5H2,1H3,(H,33,34)
InChIKeyBXEHIMDFCYKBMB-UHFFFAOYSA-N
MW512.00 g/mol
LogP5.96
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23734743) has the molecular formula C27H23ClFNO4S and a molecular weight of 512.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23734743
Molecular FormulaC27H23ClFNO4S
Molecular Weight512.00 g/mol
Exact Mass511.10
IUPAC Name3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)C1CC1
InChIInChI=1S/C27H23ClFNO4S/c1-27(26(33)34)22(15-6-10-18(28)11-7-15)21(24(31)20-3-2-14-35-20)23(16-8-12-19(29)13-9-16)30(27)25(32)17-4-5-17/h2-3,6-14,17,21-23H,4-5H2,1H3,(H,33,34)
InChIKeyBXEHIMDFCYKBMB-UHFFFAOYSA-N
XLogP5.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23734743) is 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)C1CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BXEHIMDFCYKBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFNO4S/c1-27(26(33)34)22(15-6-10-18(28)11-7-15)21(24(31)20-3-2-14-35-20)23(16-8-12-19(29)13-9-16)30(27)25(32)17-4-5-17/h2-3,6-14,17,21-23H,4-5H2,1H3,(H,33,34).
What are the key properties of 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 512.00 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23734743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).