4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile

C22H19BrF3N3O — CID 130471040

IUPAC4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19BrF3N3O/c23-17-6-3-15(13-27)20(11-17)28-7-9-29(10-8-28)21(30)19-12-18(19)14-1-4-16(5-2-14)22(24,25)26/h1-6,11,18-19H,7-10,12H2/t18-,19-/m0/s1
InChIKeyIZFBODIPCXHJIZ-OALUTQOASA-N
MW478.31 g/mol
LogP4.79
Rot. Bonds3

About 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile

4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile (PubChem CID 130471040) has the molecular formula C22H19BrF3N3O and a molecular weight of 478.31 g/mol. Its IUPAC name is 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile
PubChem CID130471040
Molecular FormulaC22H19BrF3N3O
Molecular Weight478.31 g/mol
Exact Mass477.07
IUPAC Name4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19BrF3N3O/c23-17-6-3-15(13-27)20(11-17)28-7-9-29(10-8-28)21(30)19-12-18(19)14-1-4-16(5-2-14)22(24,25)26/h1-6,11,18-19H,7-10,12H2/t18-,19-/m0/s1
InChIKeyIZFBODIPCXHJIZ-OALUTQOASA-N
XLogP4.79
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
CID 137436729
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124698676
[(3S)-3-aminopyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124702790
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130471079
[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 66796086
1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702063
1-[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702078
1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702121
1-[2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile (CID 130471040) is 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(Br)cc1N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is IZFBODIPCXHJIZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H19BrF3N3O/c23-17-6-3-15(13-27)20(11-17)28-7-9-29(10-8-28)21(30)19-12-18(19)14-1-4-16(5-2-14)22(24,25)26/h1-6,11,18-19H,7-10,12H2/t18-,19-/m0/s1.
What are the key properties of 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile?
4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 478.31 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 130471040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).