3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone

C35H37ClN4O — CID 157474391

IUPAC3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone
SMILESCc1cccc(CCc2cccnc2C(=O)C2CCN(C)CC2)c1.N#Cc1ncccc1CCc1cccc(Cl)c1
InChIInChI=1S/C21H26N2O.C14H11ClN2/c1-16-5-3-6-17(15-16)8-9-18-7-4-12-22-20(18)21(24)19-10-13-23(2)14-11-19;15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h3-7,12,15,19H,8-11,13-14H2,1-2H3;1-5,8-9H,6-7H2
InChIKeyBVKKZEXMQYQGSM-UHFFFAOYSA-N
MW565.16 g/mol
LogP7.09
Rot. Bonds8

About 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone

3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 157474391) has the molecular formula C35H37ClN4O and a molecular weight of 565.16 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone
PubChem CID157474391
Molecular FormulaC35H37ClN4O
Molecular Weight565.16 g/mol
Exact Mass564.27
IUPAC Name3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone
SMILESCc1cccc(CCc2cccnc2C(=O)C2CCN(C)CC2)c1.N#Cc1ncccc1CCc1cccc(Cl)c1
InChIInChI=1S/C21H26N2O.C14H11ClN2/c1-16-5-3-6-17(15-16)8-9-18-7-4-12-22-20(18)21(24)19-10-13-23(2)14-11-19;15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h3-7,12,15,19H,8-11,13-14H2,1-2H3;1-5,8-9H,6-7H2
InChIKeyBVKKZEXMQYQGSM-UHFFFAOYSA-N
XLogP7.09
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.16
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonyl chloride
CID 21355676
N-methyl-3-[2-(3-methylphenyl)ethyl]pyridine-2-carboxamide
CID 18338468
3-[2-(3-chlorophenyl)ethyl]-2-(1-methylpiperidin-2-yl)pyridine
CID 23223752
3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde
CID 156695806
N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide
CID 159745684
3-[1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636679
3-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627990
3-[(3S)-1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649784
N-[2-(3-chlorophenyl)ethyl]-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113005954
13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide
CID 159619713
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone (CID 157474391) is 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone is Cc1cccc(CCc2cccnc2C(=O)C2CCN(C)CC2)c1.N#Cc1ncccc1CCc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is BVKKZEXMQYQGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C14H11ClN2/c1-16-5-3-6-17(15-16)8-9-18-7-4-12-22-20(18)21(24)19-10-13-23(2)14-11-19;15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h3-7,12,15,19H,8-11,13-14H2,1-2H3;1-5,8-9H,6-7H2.
What are the key properties of 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 565.16 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 157474391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).