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

C21H18F4N2O3S — CID 10004094

IUPAC2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2sc(-c3cc(F)ccc3OC)nc2C(F)(F)F)c1
InChIInChI=1S/C21H18F4N2O3S/c1-11(12-5-4-6-14(9-12)29-2)26-19(28)17-18(21(23,24)25)27-20(31-17)15-10-13(22)7-8-16(15)30-3/h4-11H,1-3H3,(H,26,28)/t11-/m0/s1
InChIKeySSWVQMIOAYPXSR-NSHDSACASA-N
MW454.45 g/mol
LogP5.48
Rot. Bonds6

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

2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10004094) has the molecular formula C21H18F4N2O3S and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID10004094
Molecular FormulaC21H18F4N2O3S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC Name2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2sc(-c3cc(F)ccc3OC)nc2C(F)(F)F)c1
InChIInChI=1S/C21H18F4N2O3S/c1-11(12-5-4-6-14(9-12)29-2)26-19(28)17-18(21(23,24)25)27-20(31-17)15-10-13(22)7-8-16(15)30-3/h4-11H,1-3H3,(H,26,28)/t11-/m0/s1
InChIKeySSWVQMIOAYPXSR-NSHDSACASA-N
XLogP5.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10004094) is 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1cccc([C@H](C)NC(=O)c2sc(-c3cc(F)ccc3OC)nc2C(F)(F)F)c1.
What is the InChIKey of 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is SSWVQMIOAYPXSR-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F4N2O3S/c1-11(12-5-4-6-14(9-12)29-2)26-19(28)17-18(21(23,24)25)27-20(31-17)15-10-13(22)7-8-16(15)30-3/h4-11H,1-3H3,(H,26,28)/t11-/m0/s1.
What are the key properties of 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10004094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).