4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one

C28H43Cl2N3O — CID 58378296

IUPAC4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCN(CC1CCCCC1)CC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C28H43Cl2N3O/c29-25-18-31-19-26(30)28(25)33-16-13-24(14-17-33)27(34)12-7-15-32(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h18-19,22-24H,1-17,20-21H2
InChIKeySHRAHAIWDKTGPN-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.42
Rot. Bonds10

About 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one

4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (PubChem CID 58378296) has the molecular formula C28H43Cl2N3O and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
PubChem CID58378296
Molecular FormulaC28H43Cl2N3O
Molecular Weight508.58 g/mol
Exact Mass507.28
IUPAC Name4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCN(CC1CCCCC1)CC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C28H43Cl2N3O/c29-25-18-31-19-26(30)28(25)33-16-13-24(14-17-33)27(34)12-7-15-32(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h18-19,22-24H,1-17,20-21H2
InChIKeySHRAHAIWDKTGPN-UHFFFAOYSA-N
XLogP7.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one with MolForge

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Related Compounds

1-(3,5-Dichloropyridin-4-yl)piperidine-4-carboxamide
CID 2811640
1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(3,5-dichloro-4-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 45274904
1-(3,5-dichloropyridin-4-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 45274905
1-(3,5-dichloro-4-pyridinyl)-N-phenylpiperidine-4-carboxamide
CID 118730655
1-(3,5-Dichloro-4-pyridinyl)piperidine-4-carboxylic acid
CID 45274383
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide
CID 45275132
N-(2-(dibenzylamino)ethyl)-1-(3,5-dichloropyridin-4-yl)piperidine-4-carboxamide
CID 45275133
N-(2-(bis(cyclohexylmethyl)amino)ethyl)-1-(3,5-dichloropyridin-4-yl)piperidine-4-carboxamide
CID 45275134
4-Amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378260
4-[(3,5-Dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378285
4-(Cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378287

Frequently Asked Questions

What is the IUPAC name of 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The IUPAC name of 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (CID 58378296) is 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is O=C(CCCN(CC1CCCCC1)CC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The InChIKey is SHRAHAIWDKTGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43Cl2N3O/c29-25-18-31-19-26(30)28(25)33-16-13-24(14-17-33)27(34)12-7-15-32(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h18-19,22-24H,1-17,20-21H2.
What are the key properties of 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one has a molecular weight of 508.58 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 58378296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).