[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H24F3N3O4 — CID 46628473

IUPAC[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H24F3N3O4/c1-29-16-11-14(12-17(30-2)19(16)31-3)20(28)27-8-4-7-26(9-10-27)18-6-5-15(13-25-18)21(22,23)24/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyMQDDURVWNQOOLQ-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.48
Rot. Bonds5

About [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 46628473) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID46628473
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H24F3N3O4/c1-29-16-11-14(12-17(30-2)19(16)31-3)20(28)27-8-4-7-26(9-10-27)18-6-5-15(13-25-18)21(22,23)24/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyMQDDURVWNQOOLQ-UHFFFAOYSA-N
XLogP3.48
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)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

(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628505
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46692408
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 38469661
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809649
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 17490881

Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 46628473) is [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is MQDDURVWNQOOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-29-16-11-14(12-17(30-2)19(16)31-3)20(28)27-8-4-7-26(9-10-27)18-6-5-15(13-25-18)21(22,23)24/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 439.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 46628473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).