[4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C25H23F4N3O2 — CID 44525618

IUPAC[4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C25H23F4N3O2/c1-34-22-9-8-20(26)15-21(22)17-3-5-18(6-4-17)24(33)32-12-2-11-31(13-14-32)23-10-7-19(16-30-23)25(27,28)29/h3-10,15-16H,2,11-14H2,1H3
InChIKeyZVZLCUJQBDWFIU-UHFFFAOYSA-N
MW473.47 g/mol
LogP5.27
Rot. Bonds4

About [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 44525618) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID44525618
Molecular FormulaC25H23F4N3O2
Molecular Weight473.47 g/mol
Exact Mass473.17
IUPAC Name[4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C25H23F4N3O2/c1-34-22-9-8-20(26)15-21(22)17-3-5-18(6-4-17)24(33)32-12-2-11-31(13-14-32)23-10-7-19(16-30-23)25(27,28)29/h3-10,15-16H,2,11-14H2,1H3
InChIKeyZVZLCUJQBDWFIU-UHFFFAOYSA-N
XLogP5.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 6603915
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CID 15490956
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CID 53312066
CID 53312066
CID 790124
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CID 449647
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CID 463576
CID 463576
CID 10623356
CID 10623356
CID 16043291
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CID 9325257
CID 9325257
CID 10025720
CID 10025720

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 44525618) is [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is COc1ccc(F)cc1-c1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZVZLCUJQBDWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-34-22-9-8-20(26)15-21(22)17-3-5-18(6-4-17)24(33)32-12-2-11-31(13-14-32)23-10-7-19(16-30-23)25(27,28)29/h3-10,15-16H,2,11-14H2,1H3.
What are the key properties of [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 473.47 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 44525618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).