[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone

C21H19F4N3O2 — CID 86821428

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19F4N3O2/c22-15-3-5-16(6-4-15)27-8-1-9-28(11-10-27)20(29)19-12-14-2-7-17(13-18(14)26-19)30-21(23,24)25/h2-7,12-13,26H,1,8-11H2
InChIKeyCSRQRWRIPQLRLQ-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.56
Rot. Bonds3

About [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone (PubChem CID 86821428) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
PubChem CID86821428
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19F4N3O2/c22-15-3-5-16(6-4-15)27-8-1-9-28(11-10-27)20(29)19-12-14-2-7-17(13-18(14)26-19)30-21(23,24)25/h2-7,12-13,26H,1,8-11H2
InChIKeyCSRQRWRIPQLRLQ-UHFFFAOYSA-N
XLogP4.56
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]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

4-[4-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperazin-1-yl]benzamide
CID 86969214
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
(6-methoxy-1H-indol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4909282
[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 86958970
[4-(oxan-4-yloxy)piperidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 99809959
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 113207332
3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258701
N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
CID 166424560
[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 87042277
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methanone
CID 71791623
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone (CID 86821428) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone is O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The InChIKey is CSRQRWRIPQLRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c22-15-3-5-16(6-4-15)27-8-1-9-28(11-10-27)20(29)19-12-14-2-7-17(13-18(14)26-19)30-21(23,24)25/h2-7,12-13,26H,1,8-11H2.
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone has a molecular weight of 421.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 86821428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).