2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide

C23H20F3N5O3S — CID 164612439

IUPAC2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1sccc1C(=O)Nc1nccc(C(F)(F)F)n1)c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H20F3N5O3S/c24-23(25,26)17-8-10-27-22(28-17)30-19(33)16-9-13-35-20(16)29-18(32)14-4-6-15(7-5-14)21(34)31-11-2-1-3-12-31/h4-10,13H,1-3,11-12H2,(H,29,32)(H,27,28,30,33)
InChIKeyVGRFUSMCQSGTBM-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.69
Rot. Bonds5

About 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide

2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide (PubChem CID 164612439) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide
PubChem CID164612439
Molecular FormulaC23H20F3N5O3S
Molecular Weight503.51 g/mol
Exact Mass503.12
IUPAC Name2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1sccc1C(=O)Nc1nccc(C(F)(F)F)n1)c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H20F3N5O3S/c24-23(25,26)17-8-10-27-22(28-17)30-19(33)16-9-13-35-20(16)29-18(32)14-4-6-15(7-5-14)21(34)31-11-2-1-3-12-31/h4-10,13H,1-3,11-12H2,(H,29,32)(H,27,28,30,33)
InChIKeyVGRFUSMCQSGTBM-UHFFFAOYSA-N
XLogP4.69
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide (CID 164612439) is 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide is O=C(Nc1sccc1C(=O)Nc1nccc(C(F)(F)F)n1)c1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide?
The InChIKey is VGRFUSMCQSGTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3S/c24-23(25,26)17-8-10-27-22(28-17)30-19(33)16-9-13-35-20(16)29-18(32)14-4-6-15(7-5-14)21(34)31-11-2-1-3-12-31/h4-10,13H,1-3,11-12H2,(H,29,32)(H,27,28,30,33).
What are the key properties of 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide?
2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 164612439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).