5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C34H31FN2O5S — CID 23939143

IUPAC5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(C2C(C(=O)c3cccs3)C(c3ccc4c(c3)OCO4)N(C(=O)c3cccc(F)c3)C2C(N)=O)cc1
InChIInChI=1S/C34H31FN2O5S/c1-34(2,3)22-12-9-19(10-13-22)27-28(31(38)26-8-5-15-43-26)29(20-11-14-24-25(17-20)42-18-41-24)37(30(27)32(36)39)33(40)21-6-4-7-23(35)16-21/h4-17,27-30H,18H2,1-3H3,(H2,36,39)
InChIKeyWHCNEYDNIHAWGO-UHFFFAOYSA-N
MW598.70 g/mol
LogP6.25
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23939143) has the molecular formula C34H31FN2O5S and a molecular weight of 598.70 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23939143
Molecular FormulaC34H31FN2O5S
Molecular Weight598.70 g/mol
Exact Mass598.19
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(C2C(C(=O)c3cccs3)C(c3ccc4c(c3)OCO4)N(C(=O)c3cccc(F)c3)C2C(N)=O)cc1
InChIInChI=1S/C34H31FN2O5S/c1-34(2,3)22-12-9-19(10-13-22)27-28(31(38)26-8-5-15-43-26)29(20-11-14-24-25(17-20)42-18-41-24)37(30(27)32(36)39)33(40)21-6-4-7-23(35)16-21/h4-17,27-30H,18H2,1-3H3,(H2,36,39)
InChIKeyWHCNEYDNIHAWGO-UHFFFAOYSA-N
XLogP6.25
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23939143) is 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(C2C(C(=O)c3cccs3)C(c3ccc4c(c3)OCO4)N(C(=O)c3cccc(F)c3)C2C(N)=O)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is WHCNEYDNIHAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O5S/c1-34(2,3)22-12-9-19(10-13-22)27-28(31(38)26-8-5-15-43-26)29(20-11-14-24-25(17-20)42-18-41-24)37(30(27)32(36)39)33(40)21-6-4-7-23(35)16-21/h4-17,27-30H,18H2,1-3H3,(H2,36,39).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23939143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).