ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

C30H27F3N4O3S — CID 59318106

IUPACethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(N3CCC(c4cccc(C(F)(F)F)c4)CC3)nc2)nc1-c1ccccc1
InChIInChI=1S/C30H27F3N4O3S/c1-2-40-28(39)26-25(20-7-4-3-5-8-20)35-29(41-26)36-27(38)22-11-12-24(34-18-22)37-15-13-19(14-16-37)21-9-6-10-23(17-21)30(31,32)33/h3-12,17-19H,2,13-16H2,1H3,(H,35,36,38)
InChIKeyWWAHLHYKCQPVTK-UHFFFAOYSA-N
MW580.63 g/mol
LogP7.04
Rot. Bonds7

About ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 59318106) has the molecular formula C30H27F3N4O3S and a molecular weight of 580.63 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID59318106
Molecular FormulaC30H27F3N4O3S
Molecular Weight580.63 g/mol
Exact Mass580.18
IUPAC Nameethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(N3CCC(c4cccc(C(F)(F)F)c4)CC3)nc2)nc1-c1ccccc1
InChIInChI=1S/C30H27F3N4O3S/c1-2-40-28(39)26-25(20-7-4-3-5-8-20)35-29(41-26)36-27(38)22-11-12-24(34-18-22)37-15-13-19(14-16-37)21-9-6-10-23(17-21)30(31,32)33/h3-12,17-19H,2,13-16H2,1H3,(H,35,36,38)
InChIKeyWWAHLHYKCQPVTK-UHFFFAOYSA-N
XLogP7.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 59318106) is ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(N3CCC(c4cccc(C(F)(F)F)c4)CC3)nc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WWAHLHYKCQPVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3S/c1-2-40-28(39)26-25(20-7-4-3-5-8-20)35-29(41-26)36-27(38)22-11-12-24(34-18-22)37-15-13-19(14-16-37)21-9-6-10-23(17-21)30(31,32)33/h3-12,17-19H,2,13-16H2,1H3,(H,35,36,38).
What are the key properties of ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 580.63 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59318106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).