N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide

C26H26F4N4O2S — CID 46868482

IUPACN-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C26H26F4N4O2S/c1-15-11-12-20(14-21(15)27)34(25(36)22-16(2)37-33-32-22)23(24(35)31-19-9-4-3-5-10-19)17-7-6-8-18(13-17)26(28,29)30/h6-8,11-14,19,23H,3-5,9-10H2,1-2H3,(H,31,35)
InChIKeyOGIMEJQEHQHFGB-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.15
Rot. Bonds6

About N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide (PubChem CID 46868482) has the molecular formula C26H26F4N4O2S and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
PubChem CID46868482
Molecular FormulaC26H26F4N4O2S
Molecular Weight534.58 g/mol
Exact Mass534.17
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C26H26F4N4O2S/c1-15-11-12-20(14-21(15)27)34(25(36)22-16(2)37-33-32-22)23(24(35)31-19-9-4-3-5-10-19)17-7-6-8-18(13-17)26(28,29)30/h6-8,11-14,19,23H,3-5,9-10H2,1-2H3,(H,31,35)
InChIKeyOGIMEJQEHQHFGB-UHFFFAOYSA-N
XLogP6.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
CID 46868624
N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45276670
N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45276672
N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
CID 46867918
N-(3-fluoro-4-methylphenyl)-5-methyl-N-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
CID 46868057
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-fluoro-4-methylphenyl)acetamide
CID 1083909
N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
CID 46867778
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25318490
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 1167436
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
CID 46867374

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide (CID 46868482) is N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide is Cc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide?
The InChIKey is OGIMEJQEHQHFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O2S/c1-15-11-12-20(14-21(15)27)34(25(36)22-16(2)37-33-32-22)23(24(35)31-19-9-4-3-5-10-19)17-7-6-8-18(13-17)26(28,29)30/h6-8,11-14,19,23H,3-5,9-10H2,1-2H3,(H,31,35).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide is sourced from PubChem (CID 46868482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).