1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone

C18H24ClF2N3O2 — CID 139300068

IUPAC1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2cc(Cl)nc(NC3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C18H24ClF2N3O2/c1-12(25)24-8-6-17(26,7-9-24)13-10-15(19)23-16(11-13)22-14-2-4-18(20,21)5-3-14/h10-11,14,26H,2-9H2,1H3,(H,22,23)
InChIKeyJNKNJBGCZIKNDR-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.55
Rot. Bonds3

About 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone

1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 139300068) has the molecular formula C18H24ClF2N3O2 and a molecular weight of 387.86 g/mol. Its IUPAC name is 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID139300068
Molecular FormulaC18H24ClF2N3O2
Molecular Weight387.86 g/mol
Exact Mass387.15
IUPAC Name1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2cc(Cl)nc(NC3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C18H24ClF2N3O2/c1-12(25)24-8-6-17(26,7-9-24)13-10-15(19)23-16(11-13)22-14-2-4-18(20,21)5-3-14/h10-11,14,26H,2-9H2,1H3,(H,22,23)
InChIKeyJNKNJBGCZIKNDR-UHFFFAOYSA-N
XLogP3.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone (CID 139300068) is 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O)(c2cc(Cl)nc(NC3CCC(F)(F)CC3)c2)CC1.
What is the InChIKey of 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is JNKNJBGCZIKNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2N3O2/c1-12(25)24-8-6-17(26,7-9-24)13-10-15(19)23-16(11-13)22-14-2-4-18(20,21)5-3-14/h10-11,14,26H,2-9H2,1H3,(H,22,23).
What are the key properties of 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone?
1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 387.86 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 139300068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).