[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate

C19H20F3N3O2 — CID 10249115

IUPAC[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate
SMILESCC1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2C(OC(=O)[C@H](C)N)C1
InChIInChI=1S/C19H20F3N3O2/c1-10-6-16-14(17(7-10)27-18(26)11(2)23)9-15(24-25-16)12-4-3-5-13(8-12)19(20,21)22/h3-5,8-11,17H,6-7,23H2,1-2H3/t10?,11-,17?/m0/s1
InChIKeyUGGNKJSGHJOMCH-GCULGPDHSA-N
MW379.38 g/mol
LogP3.68
Rot. Bonds3

About [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate

[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate (PubChem CID 10249115) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate
PubChem CID10249115
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate
SMILESCC1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2C(OC(=O)[C@H](C)N)C1
InChIInChI=1S/C19H20F3N3O2/c1-10-6-16-14(17(7-10)27-18(26)11(2)23)9-15(24-25-16)12-4-3-5-13(8-12)19(20,21)22/h3-5,8-11,17H,6-7,23H2,1-2H3/t10?,11-,17?/m0/s1
InChIKeyUGGNKJSGHJOMCH-GCULGPDHSA-N
XLogP3.68
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate with MolForge

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Related Compounds

[(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
[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] morpholine-4-carboxylate;hydrochloride
CID 69248814
(5S,7R)-7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-ol
CID 68839823
5-hydroxy-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnoline-7-carboxylic acid
CID 23086711
3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanamide
CID 175790575
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
2-hydroxy-1-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-one
CID 70930857
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
CID 175252925
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate
CID 90395361

Frequently Asked Questions

What is the IUPAC name of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate?
The IUPAC name of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate (CID 10249115) is [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate is CC1Cc2nnc(-c3cccc(C(F)(F)F)c3)cc2C(OC(=O)[C@H](C)N)C1.
What is the InChIKey of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate?
The InChIKey is UGGNKJSGHJOMCH-GCULGPDHSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-10-6-16-14(17(7-10)27-18(26)11(2)23)9-15(24-25-16)12-4-3-5-13(8-12)19(20,21)22/h3-5,8-11,17H,6-7,23H2,1-2H3/t10?,11-,17?/m0/s1.
What are the key properties of [7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate?
[7-methyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-5-yl] (2S)-2-aminopropanoate has a molecular weight of 379.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 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] (2S)-2-aminopropanoate is sourced from PubChem (CID 10249115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).