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

C30H36F3N3O2S — CID 59210285

IUPAC2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(CC)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C30H36F3N3O2S/c1-3-5-8-21(4-2)19-36-17-15-23(16-18-36)29-35-27(20-39-29)28(37)34-26-10-7-6-9-25(26)22-11-13-24(14-12-22)38-30(31,32)33/h6-7,9-14,20-21,23H,3-5,8,15-19H2,1-2H3,(H,34,37)
InChIKeyOQFLLYRWNXJBPL-UHFFFAOYSA-N
MW559.70 g/mol
LogP8.36
Rot. Bonds11

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

2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59210285) has the molecular formula C30H36F3N3O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59210285
Molecular FormulaC30H36F3N3O2S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC Name2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(CC)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C30H36F3N3O2S/c1-3-5-8-21(4-2)19-36-17-15-23(16-18-36)29-35-27(20-39-29)28(37)34-26-10-7-6-9-25(26)22-11-13-24(14-12-22)38-30(31,32)33/h6-7,9-14,20-21,23H,3-5,8,15-19H2,1-2H3,(H,34,37)
InChIKeyOQFLLYRWNXJBPL-UHFFFAOYSA-N
XLogP8.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59210285) is 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is CCCCC(CC)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OQFLLYRWNXJBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O2S/c1-3-5-8-21(4-2)19-36-17-15-23(16-18-36)29-35-27(20-39-29)28(37)34-26-10-7-6-9-25(26)22-11-13-24(14-12-22)38-30(31,32)33/h6-7,9-14,20-21,23H,3-5,8,15-19H2,1-2H3,(H,34,37).
What are the key properties of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.70 g/mol, XLogP of 8.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).