4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide

C24H32ClN3O — CID 91408417

IUPAC4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide
SMILESN#CC(CCC(N)=O)C1CCC(CCN2CC=C(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H32ClN3O/c25-23-8-5-19(6-9-23)21-12-15-28(16-13-21)14-11-18-1-3-20(4-2-18)22(17-26)7-10-24(27)29/h5-6,8-9,12,18,20,22H,1-4,7,10-11,13-16H2,(H2,27,29)
InChIKeyUENSLHIVQGYKBZ-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.03
Rot. Bonds8

About 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide

4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide (PubChem CID 91408417) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide.

Molecular Properties

Compound Name4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide
PubChem CID91408417
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Name4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide
SMILESN#CC(CCC(N)=O)C1CCC(CCN2CC=C(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H32ClN3O/c25-23-8-5-19(6-9-23)21-12-15-28(16-13-21)14-11-18-1-3-20(4-2-18)22(17-26)7-10-24(27)29/h5-6,8-9,12,18,20,22H,1-4,7,10-11,13-16H2,(H2,27,29)
InChIKeyUENSLHIVQGYKBZ-UHFFFAOYSA-N
XLogP5.03
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide?
The IUPAC name of 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide (CID 91408417) is 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide.
What is the SMILES notation for 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide?
The canonical SMILES for 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide is N#CC(CCC(N)=O)C1CCC(CCN2CC=C(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide?
The InChIKey is UENSLHIVQGYKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O/c25-23-8-5-19(6-9-23)21-12-15-28(16-13-21)14-11-18-1-3-20(4-2-18)22(17-26)7-10-24(27)29/h5-6,8-9,12,18,20,22H,1-4,7,10-11,13-16H2,(H2,27,29).
What are the key properties of 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide?
4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide has a molecular weight of 413.99 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide is sourced from PubChem (CID 91408417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).