1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol

C29H30Cl2F2N2O2 — CID 163856889

IUPAC1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol
SMILES[H]/N=C(\COCc1ccc(F)cc1F)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H30Cl2F2N2O2/c30-25-9-7-20(16-26(25)31)24(28(34)19-37-18-21-6-8-23(32)17-27(21)33)10-13-35-14-11-29(36,12-15-35)22-4-2-1-3-5-22/h1-9,16-17,24,34,36H,10-15,18-19H2/b34-28+
InChIKeyOZBGQILUCCYTRG-CDSHQWRTSA-N
MW547.47 g/mol
LogP6.97
Rot. Bonds10

About 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol

1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol (PubChem CID 163856889) has the molecular formula C29H30Cl2F2N2O2 and a molecular weight of 547.47 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol
PubChem CID163856889
Molecular FormulaC29H30Cl2F2N2O2
Molecular Weight547.47 g/mol
Exact Mass546.17
IUPAC Name1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol
SMILES[H]/N=C(\COCc1ccc(F)cc1F)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H30Cl2F2N2O2/c30-25-9-7-20(16-26(25)31)24(28(34)19-37-18-21-6-8-23(32)17-27(21)33)10-13-35-14-11-29(36,12-15-35)22-4-2-1-3-5-22/h1-9,16-17,24,34,36H,10-15,18-19H2/b34-28+
InChIKeyOZBGQILUCCYTRG-CDSHQWRTSA-N
XLogP6.97
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol (CID 163856889) is 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol is [H]/N=C(\COCc1ccc(F)cc1F)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol?
The InChIKey is OZBGQILUCCYTRG-CDSHQWRTSA-N. The full InChI is InChI=1S/C29H30Cl2F2N2O2/c30-25-9-7-20(16-26(25)31)24(28(34)19-37-18-21-6-8-23(32)17-27(21)33)10-13-35-14-11-29(36,12-15-35)22-4-2-1-3-5-22/h1-9,16-17,24,34,36H,10-15,18-19H2/b34-28+.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol?
1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol has a molecular weight of 547.47 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 163856889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).