[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride

C21H23ClF3N3O3 — CID 69248814

IUPAC[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride
SMILESCC1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2C(OC(=O)N2CCOCC2)C1.Cl
InChIInChI=1S/C21H22F3N3O3.ClH/c1-13-9-18-16(19(10-13)30-20(28)27-5-7-29-8-6-27)12-17(25-26-18)14-3-2-4-15(11-14)21(22,23)24;/h2-4,11-13,19H,5-10H2,1H3;1H
InChIKeyJXCMPGDWXCYTKH-UHFFFAOYSA-N
MW457.88 g/mol
LogP4.68
Rot. Bonds2

About [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride

[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride (PubChem CID 69248814) has the molecular formula C21H23ClF3N3O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride
PubChem CID69248814
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.88 g/mol
Exact Mass457.14
IUPAC Name[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride
SMILESCC1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2C(OC(=O)N2CCOCC2)C1.Cl
InChIInChI=1S/C21H22F3N3O3.ClH/c1-13-9-18-16(19(10-13)30-20(28)27-5-7-29-8-6-27)12-17(25-26-18)14-3-2-4-15(11-14)21(22,23)24;/h2-4,11-13,19H,5-10H2,1H3;1H
InChIKeyJXCMPGDWXCYTKH-UHFFFAOYSA-N
XLogP4.68
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride with MolForge

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Related Compounds

[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate
CID 10249115
(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol
CID 68839823
[(5R,7S)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68841548
5-hydroxy-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnoline-7-carboxylic acid
CID 23086711
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42893729
1-morpholin-4-yl-2-[3-[6-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110255279
[4-(trifluoromethyl)-2-pyridinyl] morpholine-4-carboxylate
CID 142667840
7-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605206
methyl 7-(2-morpholin-4-ylethoxy)-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66604728
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
4-(3-morpholin-4-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 52945849
N-[(E)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126015984

Frequently Asked Questions

What is the IUPAC name of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride?
The IUPAC name of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride (CID 69248814) is [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride.
What is the SMILES notation for [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride?
The canonical SMILES for [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride is CC1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2C(OC(=O)N2CCOCC2)C1.Cl.
What is the InChIKey of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride?
The InChIKey is JXCMPGDWXCYTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3.ClH/c1-13-9-18-16(19(10-13)30-20(28)27-5-7-29-8-6-27)12-17(25-26-18)14-3-2-4-15(11-14)21(22,23)24;/h2-4,11-13,19H,5-10H2,1H3;1H.
What are the key properties of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride?
[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride has a molecular weight of 457.88 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride is sourced from PubChem (CID 69248814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).