5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane

C45H54F2N6O3 — CID 161393599

IUPAC5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane
SMILESC.CCc1cc(C)c(N)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1.CCc1cc(C)c(N)cc1C(=O)O.N#Cc1ccc(C2(F)CCNCC2)cc1
InChIInChI=1S/C22H24FN3O.C12H13FN2.C10H13NO2.CH4/c1-3-17-12-15(2)20(25)13-19(17)21(27)26-10-8-22(23,9-11-26)18-6-4-16(14-24)5-7-18;13-12(5-7-15-8-6-12)11-3-1-10(9-14)2-4-11;1-3-7-4-6(2)9(11)5-8(7)10(12)13;/h4-7,12-13H,3,8-11,25H2,1-2H3;1-4,15H,5-8H2;4-5H,3,11H2,1-2H3,(H,12,13);1H4
InChIKeyVTHQXBYSMACRSN-UHFFFAOYSA-N
MW764.96 g/mol
LogP8.69
Rot. Bonds6

About 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane

5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane (PubChem CID 161393599) has the molecular formula C45H54F2N6O3 and a molecular weight of 764.96 g/mol. Its IUPAC name is 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane.

Molecular Properties

Compound Name5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane
PubChem CID161393599
Molecular FormulaC45H54F2N6O3
Molecular Weight764.96 g/mol
Exact Mass764.42
IUPAC Name5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane
SMILESC.CCc1cc(C)c(N)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1.CCc1cc(C)c(N)cc1C(=O)O.N#Cc1ccc(C2(F)CCNCC2)cc1
InChIInChI=1S/C22H24FN3O.C12H13FN2.C10H13NO2.CH4/c1-3-17-12-15(2)20(25)13-19(17)21(27)26-10-8-22(23,9-11-26)18-6-4-16(14-24)5-7-18;13-12(5-7-15-8-6-12)11-3-1-10(9-14)2-4-11;1-3-7-4-6(2)9(11)5-8(7)10(12)13;/h4-7,12-13H,3,8-11,25H2,1-2H3;1-4,15H,5-8H2;4-5H,3,11H2,1-2H3,(H,12,13);1H4
InChIKeyVTHQXBYSMACRSN-UHFFFAOYSA-N
XLogP8.69
TPSA169.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.96
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate
CID 175864455
4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513259
4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 155312990
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
N-amino-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-diethylphenyl]formamide
CID 175281300
azetidine;6-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;hydrochloride
CID 159701231
(5-amino-2,4-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 102704825
N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide
CID 175395267
4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90066721

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane?
The IUPAC name of 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane (CID 161393599) is 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane.
What is the SMILES notation for 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane?
The canonical SMILES for 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane is C.CCc1cc(C)c(N)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1.CCc1cc(C)c(N)cc1C(=O)O.N#Cc1ccc(C2(F)CCNCC2)cc1.
What is the InChIKey of 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane?
The InChIKey is VTHQXBYSMACRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O.C12H13FN2.C10H13NO2.CH4/c1-3-17-12-15(2)20(25)13-19(17)21(27)26-10-8-22(23,9-11-26)18-6-4-16(14-24)5-7-18;13-12(5-7-15-8-6-12)11-3-1-10(9-14)2-4-11;1-3-7-4-6(2)9(11)5-8(7)10(12)13;/h4-7,12-13H,3,8-11,25H2,1-2H3;1-4,15H,5-8H2;4-5H,3,11H2,1-2H3,(H,12,13);1H4.
What are the key properties of 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane?
5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane has a molecular weight of 764.96 g/mol, XLogP of 8.69, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane is sourced from PubChem (CID 161393599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).