benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate

C40H34Cl2N4O4 — CID 159845698

IUPACbenzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate
SMILESN#Cc1cc(Cl)ccc1C1C=CN(C(=O)OCc2ccccc2)C=C1.N#Cc1cc(Cl)ccc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H19ClN2O2.C20H15ClN2O2/c2*21-18-6-7-19(17(12-18)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,14H2;1-12,16H,14H2
InChIKeyNPGRCXIZMXARGY-UHFFFAOYSA-N
MW705.64 g/mol
LogP9.70
Rot. Bonds6

About benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate

benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate (PubChem CID 159845698) has the molecular formula C40H34Cl2N4O4 and a molecular weight of 705.64 g/mol. Its IUPAC name is benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate
PubChem CID159845698
Molecular FormulaC40H34Cl2N4O4
Molecular Weight705.64 g/mol
Exact Mass704.20
IUPAC Namebenzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate
SMILESN#Cc1cc(Cl)ccc1C1C=CN(C(=O)OCc2ccccc2)C=C1.N#Cc1cc(Cl)ccc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H19ClN2O2.C20H15ClN2O2/c2*21-18-6-7-19(17(12-18)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,14H2;1-12,16H,14H2
InChIKeyNPGRCXIZMXARGY-UHFFFAOYSA-N
XLogP9.70
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.64
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen
CID 162099110
benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
CID 20548879
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-carbamoylphenyl)piperidine-1-carboxylate
CID 146167876
benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104644
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate (CID 159845698) is benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate is N#Cc1cc(Cl)ccc1C1C=CN(C(=O)OCc2ccccc2)C=C1.N#Cc1cc(Cl)ccc1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate?
The InChIKey is NPGRCXIZMXARGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2.C20H15ClN2O2/c2*21-18-6-7-19(17(12-18)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,14H2;1-12,16H,14H2.
What are the key properties of benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate?
benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate has a molecular weight of 705.64 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate is sourced from PubChem (CID 159845698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).