methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate

C21H24FN3O2 — CID 142349864

IUPACmethyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(NC2CCN(C3=C(C#N)CCC=C3)CC2)c(C)cc1F
InChIInChI=1S/C21H24FN3O2/c1-14-11-18(22)17(21(26)27-2)12-19(14)24-16-7-9-25(10-8-16)20-6-4-3-5-15(20)13-23/h4,6,11-12,16,24H,3,5,7-10H2,1-2H3
InChIKeyVWZHXIXWCMQSQV-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.92
Rot. Bonds4

About methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate

methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate (PubChem CID 142349864) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate
PubChem CID142349864
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Namemethyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(NC2CCN(C3=C(C#N)CCC=C3)CC2)c(C)cc1F
InChIInChI=1S/C21H24FN3O2/c1-14-11-18(22)17(21(26)27-2)12-19(14)24-16-7-9-25(10-8-16)20-6-4-3-5-15(20)13-23/h4,6,11-12,16,24H,3,5,7-10H2,1-2H3
InChIKeyVWZHXIXWCMQSQV-UHFFFAOYSA-N
XLogP3.92
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate with MolForge

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Related Compounds

methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate
CID 134493276
methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate
CID 134493329
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493336
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43731418
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate?
The IUPAC name of methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate (CID 142349864) is methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate is COC(=O)c1cc(NC2CCN(C3=C(C#N)CCC=C3)CC2)c(C)cc1F.
What is the InChIKey of methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate?
The InChIKey is VWZHXIXWCMQSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-14-11-18(22)17(21(26)27-2)12-19(14)24-16-7-9-25(10-8-16)20-6-4-3-5-15(20)13-23/h4,6,11-12,16,24H,3,5,7-10H2,1-2H3.
What are the key properties of methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate?
methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate has a molecular weight of 369.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate is sourced from PubChem (CID 142349864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).