[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C23H22F4N2O2 — CID 78850288

IUPAC[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F4N2O2/c24-20-5-2-1-4-17(20)21(30)28-10-3-11-29(13-12-28)22(31)19-14-18(19)15-6-8-16(9-7-15)23(25,26)27/h1-2,4-9,18-19H,3,10-14H2
InChIKeyRLBLJFFAWLNJJX-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.32
Rot. Bonds3

About [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 78850288) has the molecular formula C23H22F4N2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID78850288
Molecular FormulaC23H22F4N2O2
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F4N2O2/c24-20-5-2-1-4-17(20)21(30)28-10-3-11-29(13-12-28)22(31)19-14-18(19)15-6-8-16(9-7-15)23(25,26)27/h1-2,4-9,18-19H,3,10-14H2
InChIKeyRLBLJFFAWLNJJX-UHFFFAOYSA-N
XLogP4.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
[4-(oxan-4-yl)piperazin-1-yl]-[(2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 137436694
[(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
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133373548
1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 78850383
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 125146300
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850162

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 78850288) is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C(c1ccccc1F)N1CCCN(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is RLBLJFFAWLNJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2/c24-20-5-2-1-4-17(20)21(30)28-10-3-11-29(13-12-28)22(31)19-14-18(19)15-6-8-16(9-7-15)23(25,26)27/h1-2,4-9,18-19H,3,10-14H2.
What are the key properties of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 434.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 78850288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).