(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C20H18Cl2F3N3O3 — CID 26309901

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2F3N3O3/c21-14-8-12(9-16-17(14)31-7-1-6-30-16)19(29)28-4-2-27(3-5-28)18-15(22)10-13(11-26-18)20(23,24)25/h8-11H,1-7H2
InChIKeyCSQPRTHZCHNVGN-UHFFFAOYSA-N
MW476.28 g/mol
LogP4.53
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 26309901) has the molecular formula C20H18Cl2F3N3O3 and a molecular weight of 476.28 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID26309901
Molecular FormulaC20H18Cl2F3N3O3
Molecular Weight476.28 g/mol
Exact Mass475.07
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2F3N3O3/c21-14-8-12(9-16-17(14)31-7-1-6-30-16)19(29)28-4-2-27(3-5-28)18-15(22)10-13(11-26-18)20(23,24)25/h8-11H,1-7H2
InChIKeyCSQPRTHZCHNVGN-UHFFFAOYSA-N
XLogP4.53
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167825411
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55817272
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 46458288
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 26309901) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is CSQPRTHZCHNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N3O3/c21-14-8-12(9-16-17(14)31-7-1-6-30-16)19(29)28-4-2-27(3-5-28)18-15(22)10-13(11-26-18)20(23,24)25/h8-11H,1-7H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 476.28 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 26309901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).