1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile

C20H18BrFN2O — CID 146022594

IUPAC1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)Cc2cccc(Br)c2F)CC1
InChIInChI=1S/C20H18BrFN2O/c21-17-8-4-5-15(19(17)22)13-18(25)24-11-9-20(14-23,10-12-24)16-6-2-1-3-7-16/h1-8H,9-13H2
InChIKeySMENDMFYTLZSES-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.21
Rot. Bonds3

About 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile

1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 146022594) has the molecular formula C20H18BrFN2O and a molecular weight of 401.28 g/mol. Its IUPAC name is 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID146022594
Molecular FormulaC20H18BrFN2O
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC Name1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)Cc2cccc(Br)c2F)CC1
InChIInChI=1S/C20H18BrFN2O/c21-17-8-4-5-15(19(17)22)13-18(25)24-11-9-20(14-23,10-12-24)16-6-2-1-3-7-16/h1-8H,9-13H2
InChIKeySMENDMFYTLZSES-UHFFFAOYSA-N
XLogP4.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
CID 131905041
4-cyano-N-(2-ethylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3861868
1-(2-ethylbutanoyl)-4-phenylpiperidine-4-carbonitrile
CID 110711531
4-cyano-N-(2-fluorophenyl)-4-phenylpiperidine-1-carboxamide
CID 3249682
1-[2-(2,3-difluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528129
2-(3-bromo-2-fluorophenyl)acetic acid
CID 26985260
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
4-cyano-N-naphthalen-1-yl-4-phenylpiperidine-1-carboxamide
CID 4576172
2-(3-bromo-2-fluorophenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 146022604
1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 97190884
1-[(2R)-2-ethoxypropanoyl]-4-phenylpiperidine-4-carbonitrile
CID 126445072

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile (CID 146022594) is 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C(=O)Cc2cccc(Br)c2F)CC1.
What is the InChIKey of 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is SMENDMFYTLZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O/c21-17-8-4-5-15(19(17)22)13-18(25)24-11-9-20(14-23,10-12-24)16-6-2-1-3-7-16/h1-8H,9-13H2.
What are the key properties of 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile?
1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 401.28 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 146022594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).