[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone

C25H24ClF2N3O2 — CID 71730091

IUPAC[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccccc1OCc1ccccc1)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/C25H24ClF2N3O2/c26-19-10-11-23(29-15-19)30-16-20-14-25(27,28)12-13-31(20)24(32)21-8-4-5-9-22(21)33-17-18-6-2-1-3-7-18/h1-11,15,20H,12-14,16-17H2,(H,29,30)
InChIKeyOHUSWNULHPEDBQ-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.67
Rot. Bonds7

About [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone

[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone (PubChem CID 71730091) has the molecular formula C25H24ClF2N3O2 and a molecular weight of 471.94 g/mol. Its IUPAC name is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone
PubChem CID71730091
Molecular FormulaC25H24ClF2N3O2
Molecular Weight471.94 g/mol
Exact Mass471.15
IUPAC Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccccc1OCc1ccccc1)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/C25H24ClF2N3O2/c26-19-10-11-23(29-15-19)30-16-20-14-25(27,28)12-13-31(20)24(32)21-8-4-5-9-22(21)33-17-18-6-2-1-3-7-18/h1-11,15,20H,12-14,16-17H2,(H,29,30)
InChIKeyOHUSWNULHPEDBQ-UHFFFAOYSA-N
XLogP5.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone?
The IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone (CID 71730091) is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone?
The canonical SMILES for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone is O=C(c1ccccc1OCc1ccccc1)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1.
What is the InChIKey of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone?
The InChIKey is OHUSWNULHPEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O2/c26-19-10-11-23(29-15-19)30-16-20-14-25(27,28)12-13-31(20)24(32)21-8-4-5-9-22(21)33-17-18-6-2-1-3-7-18/h1-11,15,20H,12-14,16-17H2,(H,29,30).
What are the key properties of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone?
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone has a molecular weight of 471.94 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 71730091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).