2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C21H16F6N2O3S — CID 10005789

IUPAC2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3cccc(OC(F)(F)F)c3)s2)c1
InChIInChI=1S/C21H16F6N2O3S/c1-11(12-5-3-8-15(9-12)32-21(25,26)27)28-18(30)16-17(20(22,23)24)29-19(33-16)13-6-4-7-14(10-13)31-2/h3-11H,1-2H3,(H,28,30)
InChIKeyVAQNOPKVMFOINM-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.23
Rot. Bonds6

About 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10005789) has the molecular formula C21H16F6N2O3S and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID10005789
Molecular FormulaC21H16F6N2O3S
Molecular Weight490.43 g/mol
Exact Mass490.08
IUPAC Name2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3cccc(OC(F)(F)F)c3)s2)c1
InChIInChI=1S/C21H16F6N2O3S/c1-11(12-5-3-8-15(9-12)32-21(25,26)27)28-18(30)16-17(20(22,23)24)29-19(33-16)13-6-4-7-14(10-13)31-2/h3-11H,1-2H3,(H,28,30)
InChIKeyVAQNOPKVMFOINM-UHFFFAOYSA-N
XLogP6.23
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10005789) is 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1cccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3cccc(OC(F)(F)F)c3)s2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is VAQNOPKVMFOINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O3S/c1-11(12-5-3-8-15(9-12)32-21(25,26)27)28-18(30)16-17(20(22,23)24)29-19(33-16)13-6-4-7-14(10-13)31-2/h3-11H,1-2H3,(H,28,30).
What are the key properties of 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 490.43 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10005789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).