2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone

C30H30F3N3O3 — CID 58073473

IUPAC2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone
SMILESO=C(CC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc(C(=O)N2CC(OCc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C30H30F3N3O3/c31-24-4-1-21(2-5-24)19-39-27-17-36(18-27)30(38)23-3-6-28(34-15-23)29(37)13-20-7-9-35(10-8-20)16-22-11-25(32)14-26(33)12-22/h1-6,11-12,14-15,20,27H,7-10,13,16-19H2
InChIKeySEHMVKSVDMNPEX-UHFFFAOYSA-N
MW537.58 g/mol
LogP5.03
Rot. Bonds9

About 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone

2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone (PubChem CID 58073473) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone
PubChem CID58073473
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone
SMILESO=C(CC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc(C(=O)N2CC(OCc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C30H30F3N3O3/c31-24-4-1-21(2-5-24)19-39-27-17-36(18-27)30(38)23-3-6-28(34-15-23)29(37)13-20-7-9-35(10-8-20)16-22-11-25(32)14-26(33)12-22/h1-6,11-12,14-15,20,27H,7-10,13,16-19H2
InChIKeySEHMVKSVDMNPEX-UHFFFAOYSA-N
XLogP5.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone?
The IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone (CID 58073473) is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone?
The canonical SMILES for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone is O=C(CC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc(C(=O)N2CC(OCc3ccc(F)cc3)C2)cn1.
What is the InChIKey of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone?
The InChIKey is SEHMVKSVDMNPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c31-24-4-1-21(2-5-24)19-39-27-17-36(18-27)30(38)23-3-6-28(34-15-23)29(37)13-20-7-9-35(10-8-20)16-22-11-25(32)14-26(33)12-22/h1-6,11-12,14-15,20,27H,7-10,13,16-19H2.
What are the key properties of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone?
2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone has a molecular weight of 537.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1-[5-[3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58073473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).