2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C26H26F3N3O3S — CID 59208542

IUPAC2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C26H26F3N3O3S/c1-2-5-23(33)32-14-12-18(13-15-32)25-31-22(16-36-25)24(34)30-21-7-4-3-6-20(21)17-8-10-19(11-9-17)35-26(27,28)29/h3-4,6-11,16,18H,2,5,12-15H2,1H3,(H,30,34)
InChIKeySDTDAGXKKCLJFU-UHFFFAOYSA-N
MW517.57 g/mol
LogP6.47
Rot. Bonds7

About 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208542) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59208542
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Name2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C26H26F3N3O3S/c1-2-5-23(33)32-14-12-18(13-15-32)25-31-22(16-36-25)24(34)30-21-7-4-3-6-20(21)17-8-10-19(11-9-17)35-26(27,28)29/h3-4,6-11,16,18H,2,5,12-15H2,1H3,(H,30,34)
InChIKeySDTDAGXKKCLJFU-UHFFFAOYSA-N
XLogP6.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59208542) is 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is CCCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SDTDAGXKKCLJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c1-2-5-23(33)32-14-12-18(13-15-32)25-31-22(16-36-25)24(34)30-21-7-4-3-6-20(21)17-8-10-19(11-9-17)35-26(27,28)29/h3-4,6-11,16,18H,2,5,12-15H2,1H3,(H,30,34).
What are the key properties of 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).