N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide

C27H30F3N5O3 — CID 25116457

IUPACN-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)C(c1ccccc1)C1CCC(NC(=O)CNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C27H30F3N5O3/c1-35(2)23(17-6-4-3-5-7-17)18-10-14-21(15-11-18)32-22(36)16-31-25(37)26-33-24(34-38-26)19-8-12-20(13-9-19)27(28,29)30/h3-9,12-13,18,21,23H,10-11,14-16H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyRIOJXUBGMJDCRN-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.46
Rot. Bonds8

About N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 25116457) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID25116457
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC NameN-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)C(c1ccccc1)C1CCC(NC(=O)CNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C27H30F3N5O3/c1-35(2)23(17-6-4-3-5-7-17)18-10-14-21(15-11-18)32-22(36)16-31-25(37)26-33-24(34-38-26)19-8-12-20(13-9-19)27(28,29)30/h3-9,12-13,18,21,23H,10-11,14-16H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyRIOJXUBGMJDCRN-UHFFFAOYSA-N
XLogP4.46
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl) N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate
CID 25116225
[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate
CID 91152793
N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 66703337
N-[2-(cycloheptylamino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46323990
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083936
diethyl-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]azanium
CID 7343077
3-[4-(dimethylamino)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 29130336
3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42651150
N,N-dimethyl-1-[4-[(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-phenylmethanamine
CID 68962317
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N-[2-oxo-2-(piperidin-4-ylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 119389396
N-[(2R)-2-hydroxy-2-phenylethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 41129917

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 25116457) is N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is CN(C)C(c1ccccc1)C1CCC(NC(=O)CNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1.
What is the InChIKey of N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RIOJXUBGMJDCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-35(2)23(17-6-4-3-5-7-17)18-10-14-21(15-11-18)32-22(36)16-31-25(37)26-33-24(34-38-26)19-8-12-20(13-9-19)27(28,29)30/h3-9,12-13,18,21,23H,10-11,14-16H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 25116457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).