4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide

C26H21ClF7N3O2 — CID 159280292

IUPAC4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
SMILESCc1cc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CCC[C@H](C#N)C1
InChIInChI=1S/C26H21ClF7N3O2/c1-13-7-15(5-6-18(13)23(38)36-17-4-2-3-14(8-17)12-35)21-11-24(39-37-21,26(32,33)34)19-9-16(25(29,30)31)10-20(27)22(19)28/h5-7,9-10,14,17H,2-4,8,11H2,1H3,(H,36,38)/t14-,17+,24-/m0/s1
InChIKeyKYVBRKROWLIDIY-SIJXKNKUSA-N
MW575.91 g/mol
LogP7.20
Rot. Bonds4

About 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide

4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide (PubChem CID 159280292) has the molecular formula C26H21ClF7N3O2 and a molecular weight of 575.91 g/mol. Its IUPAC name is 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
PubChem CID159280292
Molecular FormulaC26H21ClF7N3O2
Molecular Weight575.91 g/mol
Exact Mass575.12
IUPAC Name4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
SMILESCc1cc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CCC[C@H](C#N)C1
InChIInChI=1S/C26H21ClF7N3O2/c1-13-7-15(5-6-18(13)23(38)36-17-4-2-3-14(8-17)12-35)21-11-24(39-37-21,26(32,33)34)19-9-16(25(29,30)31)10-20(27)22(19)28/h5-7,9-10,14,17H,2-4,8,11H2,1H3,(H,36,38)/t14-,17+,24-/m0/s1
InChIKeyKYVBRKROWLIDIY-SIJXKNKUSA-N
XLogP7.20
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.91
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide with MolForge

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Related Compounds

4-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-(trifluoromethyl)cyclobutyl]benzamide
CID 156532408
4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide
CID 159276741
4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-cyanocyclopropyl)methyl]-2-methylbenzamide
CID 156532412
4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 158375388
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide
CID 178083570
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,2-oxazolidin-2-ium-4-yl)benzamide
CID 140907685
6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-4-methylpyridine-3-carboxamide
CID 178083500
5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide
CID 178083531
(4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid
CID 135321956
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-[5-[2-fluoro-3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 156513617
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide?
The IUPAC name of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide (CID 159280292) is 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide.
What is the SMILES notation for 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide?
The canonical SMILES for 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide is Cc1cc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CCC[C@H](C#N)C1.
What is the InChIKey of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide?
The InChIKey is KYVBRKROWLIDIY-SIJXKNKUSA-N. The full InChI is InChI=1S/C26H21ClF7N3O2/c1-13-7-15(5-6-18(13)23(38)36-17-4-2-3-14(8-17)12-35)21-11-24(39-37-21,26(32,33)34)19-9-16(25(29,30)31)10-20(27)22(19)28/h5-7,9-10,14,17H,2-4,8,11H2,1H3,(H,36,38)/t14-,17+,24-/m0/s1.
What are the key properties of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide?
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide has a molecular weight of 575.91 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide is sourced from PubChem (CID 159280292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).