ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate

C31H28F3N3O4S — CID 130434240

IUPACethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H28F3N3O4S/c1-2-40-29(38)27-26(20-8-14-25(15-9-20)41-24-6-4-3-5-7-24)36-28(42-27)21-16-18-37(19-17-21)30(39)35-23-12-10-22(11-13-23)31(32,33)34/h3-15,21H,2,16-19H2,1H3,(H,35,39)
InChIKeyVEUSMAHIEVHANC-UHFFFAOYSA-N
MW595.64 g/mol
LogP8.21
Rot. Bonds7

About ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate

ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 130434240) has the molecular formula C31H28F3N3O4S and a molecular weight of 595.64 g/mol. Its IUPAC name is ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID130434240
Molecular FormulaC31H28F3N3O4S
Molecular Weight595.64 g/mol
Exact Mass595.18
IUPAC Nameethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H28F3N3O4S/c1-2-40-29(38)27-26(20-8-14-25(15-9-20)41-24-6-4-3-5-7-24)36-28(42-27)21-16-18-37(19-17-21)30(39)35-23-12-10-22(11-13-23)31(32,33)34/h3-15,21H,2,16-19H2,1H3,(H,35,39)
InChIKeyVEUSMAHIEVHANC-UHFFFAOYSA-N
XLogP8.21
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate (CID 130434240) is ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VEUSMAHIEVHANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O4S/c1-2-40-29(38)27-26(20-8-14-25(15-9-20)41-24-6-4-3-5-7-24)36-28(42-27)21-16-18-37(19-17-21)30(39)35-23-12-10-22(11-13-23)31(32,33)34/h3-15,21H,2,16-19H2,1H3,(H,35,39).
What are the key properties of ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 595.64 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 130434240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).