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

C21H23ClF3N3O3 — CID 46628505

IUPAC(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC
InChIInChI=1S/C21H23ClF3N3O3/c1-3-31-19-16(22)11-14(12-17(19)30-2)20(29)28-8-4-7-27(9-10-28)18-6-5-15(13-26-18)21(23,24)25/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyKWMUZCLYKVYBEW-UHFFFAOYSA-N
MW457.88 g/mol
LogP4.51
Rot. Bonds5

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

(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 46628505) has the molecular formula C21H23ClF3N3O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID46628505
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.88 g/mol
Exact Mass457.14
IUPAC Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC
InChIInChI=1S/C21H23ClF3N3O3/c1-3-31-19-16(22)11-14(12-17(19)30-2)20(29)28-8-4-7-27(9-10-28)18-6-5-15(13-26-18)21(23,24)25/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyKWMUZCLYKVYBEW-UHFFFAOYSA-N
XLogP4.51
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809649
[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-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
(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-4-ethoxy-5-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 25417186
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 46628505) is (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is CCOc1c(Cl)cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC.
What is the InChIKey of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KWMUZCLYKVYBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3/c1-3-31-19-16(22)11-14(12-17(19)30-2)20(29)28-8-4-7-27(9-10-28)18-6-5-15(13-26-18)21(23,24)25/h5-6,11-13H,3-4,7-10H2,1-2H3.
What are the key properties of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 457.88 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46628505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).