1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone

C27H34Cl2F2N4O2 — CID 155069812

IUPAC1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone
SMILESCN(C)C(O)c1ccc(N2CCC(CC3CCN(C(=O)C(F)(F)c4cccc(Cl)c4)CC3)CC2)nc1Cl
InChIInChI=1S/C27H34Cl2F2N4O2/c1-33(2)25(36)22-6-7-23(32-24(22)29)34-12-8-18(9-13-34)16-19-10-14-35(15-11-19)26(37)27(30,31)20-4-3-5-21(28)17-20/h3-7,17-19,25,36H,8-16H2,1-2H3
InChIKeyZRYTUSSJHNUBLY-UHFFFAOYSA-N
MW555.50 g/mol
LogP5.58
Rot. Bonds7

About 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone

1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone (PubChem CID 155069812) has the molecular formula C27H34Cl2F2N4O2 and a molecular weight of 555.50 g/mol. Its IUPAC name is 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone
PubChem CID155069812
Molecular FormulaC27H34Cl2F2N4O2
Molecular Weight555.50 g/mol
Exact Mass554.20
IUPAC Name1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone
SMILESCN(C)C(O)c1ccc(N2CCC(CC3CCN(C(=O)C(F)(F)c4cccc(Cl)c4)CC3)CC2)nc1Cl
InChIInChI=1S/C27H34Cl2F2N4O2/c1-33(2)25(36)22-6-7-23(32-24(22)29)34-12-8-18(9-13-34)16-19-10-14-35(15-11-19)26(37)27(30,31)20-4-3-5-21(28)17-20/h3-7,17-19,25,36H,8-16H2,1-2H3
InChIKeyZRYTUSSJHNUBLY-UHFFFAOYSA-N
XLogP5.58
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone?
The IUPAC name of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone (CID 155069812) is 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone?
The canonical SMILES for 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone is CN(C)C(O)c1ccc(N2CCC(CC3CCN(C(=O)C(F)(F)c4cccc(Cl)c4)CC3)CC2)nc1Cl.
What is the InChIKey of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone?
The InChIKey is ZRYTUSSJHNUBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2F2N4O2/c1-33(2)25(36)22-6-7-23(32-24(22)29)34-12-8-18(9-13-34)16-19-10-14-35(15-11-19)26(37)27(30,31)20-4-3-5-21(28)17-20/h3-7,17-19,25,36H,8-16H2,1-2H3.
What are the key properties of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone?
1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone has a molecular weight of 555.50 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone is sourced from PubChem (CID 155069812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).