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

C23H18F6N2O4S — CID 58962730

IUPAC2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1sc(-c2ccccc2C2OCCO2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H18F6N2O4S/c1-12(13-5-4-6-14(11-13)35-23(27,28)29)30-19(32)17-18(22(24,25)26)31-20(36-17)15-7-2-3-8-16(15)21-33-9-10-34-21/h2-8,11-12,21H,9-10H2,1H3,(H,30,32)
InChIKeyJPNJUTUPLQUVNM-UHFFFAOYSA-N
MW532.46 g/mol
LogP6.26
Rot. Bonds6

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

2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 58962730) has the molecular formula C23H18F6N2O4S and a molecular weight of 532.46 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID58962730
Molecular FormulaC23H18F6N2O4S
Molecular Weight532.46 g/mol
Exact Mass532.09
IUPAC Name2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1sc(-c2ccccc2C2OCCO2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H18F6N2O4S/c1-12(13-5-4-6-14(11-13)35-23(27,28)29)30-19(32)17-18(22(24,25)26)31-20(36-17)15-7-2-3-8-16(15)21-33-9-10-34-21/h2-8,11-12,21H,9-10H2,1H3,(H,30,32)
InChIKeyJPNJUTUPLQUVNM-UHFFFAOYSA-N
XLogP6.26
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 91800569
4-methyl-2-phenyl-N-(2-(3-(trifluoromethyl)phenoxy)ethyl)thiazole-5-carboxamide
CID 30349940
2-(2-fluorophenyl)-N-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 44447989
N-(2-(4-fluorophenoxy)ethyl)-4-methyl-2-phenylthiazole-5-carboxamide
CID 30349630
1,4-Dioxa-8-azaspiro[4.5]dec-8-yl{4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}methanone
CID 42581907
2-(2-fluorophenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 9934777
2-[2-(diethylaminomethyl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 9984888
2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 10004094
2-(3-methoxyphenyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 10005789
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 10005832
2-[2-(diethylaminomethyl)phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 10005835
2-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 10006009

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 58962730) is 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(NC(=O)c1sc(-c2ccccc2C2OCCO2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JPNJUTUPLQUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O4S/c1-12(13-5-4-6-14(11-13)35-23(27,28)29)30-19(32)17-18(22(24,25)26)31-20(36-17)15-7-2-3-8-16(15)21-33-9-10-34-21/h2-8,11-12,21H,9-10H2,1H3,(H,30,32).
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 532.46 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58962730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).