3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid

C24H26ClF3N6O5S — CID 67040796

IUPAC3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
SMILESCC(C)N1CCC(C(NC(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)C(F)(F)F)C(C(N)=O)C1
InChIInChI=1S/C24H26ClF3N6O5S/c1-11(2)33-6-5-13(14(10-33)21(29)35)20(24(26,27)28)30-22(36)15-8-16(23(37)38)34(31-15)9-12-7-17(39-32-12)18-3-4-19(25)40-18/h3-4,7-8,11,13-14,20H,5-6,9-10H2,1-2H3,(H2,29,35)(H,30,36)(H,37,38)
InChIKeyRFQPNOKMRTWIOW-UHFFFAOYSA-N
MW603.02 g/mol
LogP3.49
Rot. Bonds9

About 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid

3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid (PubChem CID 67040796) has the molecular formula C24H26ClF3N6O5S and a molecular weight of 603.02 g/mol. Its IUPAC name is 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
PubChem CID67040796
Molecular FormulaC24H26ClF3N6O5S
Molecular Weight603.02 g/mol
Exact Mass602.13
IUPAC Name3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
SMILESCC(C)N1CCC(C(NC(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)C(F)(F)F)C(C(N)=O)C1
InChIInChI=1S/C24H26ClF3N6O5S/c1-11(2)33-6-5-13(14(10-33)21(29)35)20(24(26,27)28)30-22(36)15-8-16(23(37)38)34(31-15)9-12-7-17(39-32-12)18-3-4-19(25)40-18/h3-4,7-8,11,13-14,20H,5-6,9-10H2,1-2H3,(H2,29,35)(H,30,36)(H,37,38)
InChIKeyRFQPNOKMRTWIOW-UHFFFAOYSA-N
XLogP3.49
TPSA156.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.02
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid (CID 67040796) is 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid is CC(C)N1CCC(C(NC(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)C(F)(F)F)C(C(N)=O)C1.
What is the InChIKey of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is RFQPNOKMRTWIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O5S/c1-11(2)33-6-5-13(14(10-33)21(29)35)20(24(26,27)28)30-22(36)15-8-16(23(37)38)34(31-15)9-12-7-17(39-32-12)18-3-4-19(25)40-18/h3-4,7-8,11,13-14,20H,5-6,9-10H2,1-2H3,(H2,29,35)(H,30,36)(H,37,38).
What are the key properties of 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 603.02 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67040796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).