N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide

C27H26F3N3O2S — CID 46950967

IUPACN-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCCC2)cs1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O2S/c28-27(29,30)21-11-8-17(9-12-21)24(34)32-26-31-22(16-36-26)19-10-13-23-20(15-19)7-4-14-33(23)25(35)18-5-2-1-3-6-18/h8-13,15-16,18H,1-7,14H2,(H,31,32,34)
InChIKeySNJHZKXAVGDFQB-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.94
Rot. Bonds4

About N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide

N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 46950967) has the molecular formula C27H26F3N3O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID46950967
Molecular FormulaC27H26F3N3O2S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC NameN-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCCC2)cs1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O2S/c28-27(29,30)21-11-8-17(9-12-21)24(34)32-26-31-22(16-36-26)19-10-13-23-20(15-19)7-4-14-33(23)25(35)18-5-2-1-3-6-18/h8-13,15-16,18H,1-7,14H2,(H,31,32,34)
InChIKeySNJHZKXAVGDFQB-UHFFFAOYSA-N
XLogP6.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 46950967) is N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCCC2)cs1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is SNJHZKXAVGDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2S/c28-27(29,30)21-11-8-17(9-12-21)24(34)32-26-31-22(16-36-26)19-10-13-23-20(15-19)7-4-14-33(23)25(35)18-5-2-1-3-6-18/h8-13,15-16,18H,1-7,14H2,(H,31,32,34).
What are the key properties of N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 513.59 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46950967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).