1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one

C23H25Cl2F2N3O — CID 10151842

IUPAC1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
SMILESO=C1CCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(NC2CCNCC2)cc1Cl
InChIInChI=1S/C23H25Cl2F2N3O/c24-19-11-18(29-17-5-7-28-8-6-17)12-20(25)23(19)30-13-14(1-4-22(30)31)9-15-2-3-16(26)10-21(15)27/h2-3,10-12,14,17,28-29H,1,4-9,13H2
InChIKeyXWVIAHRMGKPOFW-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.42
Rot. Bonds5

About 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one

1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one (PubChem CID 10151842) has the molecular formula C23H25Cl2F2N3O and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
PubChem CID10151842
Molecular FormulaC23H25Cl2F2N3O
Molecular Weight468.38 g/mol
Exact Mass467.13
IUPAC Name1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
SMILESO=C1CCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(NC2CCNCC2)cc1Cl
InChIInChI=1S/C23H25Cl2F2N3O/c24-19-11-18(29-17-5-7-28-8-6-17)12-20(25)23(19)30-13-14(1-4-22(30)31)9-15-2-3-16(26)10-21(15)27/h2-3,10-12,14,17,28-29H,1,4-9,13H2
InChIKeyXWVIAHRMGKPOFW-UHFFFAOYSA-N
XLogP5.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The IUPAC name of 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one (CID 10151842) is 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The canonical SMILES for 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one is O=C1CCC(Cc2ccc(F)cc2F)CN1c1c(Cl)cc(NC2CCNCC2)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
The InChIKey is XWVIAHRMGKPOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F2N3O/c24-19-11-18(29-17-5-7-28-8-6-17)12-20(25)23(19)30-13-14(1-4-22(30)31)9-15-2-3-16(26)10-21(15)27/h2-3,10-12,14,17,28-29H,1,4-9,13H2.
What are the key properties of 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one?
1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one has a molecular weight of 468.38 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(piperidin-4-ylamino)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 10151842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).