2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid

C12H13F3N2O3S — CID 63113866

IUPAC2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1NC(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)7-2-1-4-17(6-7)11(20)16-9-8(10(18)19)3-5-21-9/h3,5,7H,1-2,4,6H2,(H,16,20)(H,18,19)
InChIKeyCZCNEEKVTLSRQE-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.25
Rot. Bonds2

About 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid

2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 63113866) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID63113866
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1NC(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)7-2-1-4-17(6-7)11(20)16-9-8(10(18)19)3-5-21-9/h3,5,7H,1-2,4,6H2,(H,16,20)(H,18,19)
InChIKeyCZCNEEKVTLSRQE-UHFFFAOYSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid (CID 63113866) is 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid is O=C(O)c1ccsc1NC(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is CZCNEEKVTLSRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)7-2-1-4-17(6-7)11(20)16-9-8(10(18)19)3-5-21-9/h3,5,7H,1-2,4,6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).