benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H17FN2O2 — CID 11336620

IUPACbenzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESN#Cc1cc(C2=CCN(C(=O)OCc3ccccc3)CC2)ccc1F
InChIInChI=1S/C20H17FN2O2/c21-19-7-6-17(12-18(19)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15/h1-8,12H,9-11,14H2
InChIKeyPFYLTNPYMZFLKC-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.12
Rot. Bonds3

About benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11336620) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11336620
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namebenzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESN#Cc1cc(C2=CCN(C(=O)OCc3ccccc3)CC2)ccc1F
InChIInChI=1S/C20H17FN2O2/c21-19-7-6-17(12-18(19)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15/h1-8,12H,9-11,14H2
InChIKeyPFYLTNPYMZFLKC-UHFFFAOYSA-N
XLogP4.12
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143841789
benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10582641
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481610
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481658
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
CID 70128997

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11336620) is benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is N#Cc1cc(C2=CCN(C(=O)OCc3ccccc3)CC2)ccc1F.
What is the InChIKey of benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PFYLTNPYMZFLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-19-7-6-17(12-18(19)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15/h1-8,12H,9-11,14H2.
What are the key properties of benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11336620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).