[(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

C26H32F3N3O4 — CID 68841548

IUPAC[(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1C[C@@H](C)Cc2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H32F3N3O4/c1-14(2)22(30-24(34)36-25(4,5)6)23(33)35-21-11-15(3)10-20-18(21)13-19(31-32-20)16-8-7-9-17(12-16)26(27,28)29/h7-9,12-15,21-22H,10-11H2,1-6H3,(H,30,34)/t15-,21+,22-/m0/s1
InChIKeyPIONROINOCQGOS-ARBPTSGCSA-N
MW507.55 g/mol
LogP5.88
Rot. Bonds5

About [(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

[(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 (PubChem CID 68841548) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68841548
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name[(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1C[C@@H](C)Cc2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H32F3N3O4/c1-14(2)22(30-24(34)36-25(4,5)6)23(33)35-21-11-15(3)10-20-18(21)13-19(31-32-20)16-8-7-9-17(12-16)26(27,28)29/h7-9,12-15,21-22H,10-11H2,1-6H3,(H,30,34)/t15-,21+,22-/m0/s1
InChIKeyPIONROINOCQGOS-ARBPTSGCSA-N
XLogP5.88
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 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
[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
tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate
CID 90395361
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]carbamate
CID 59447430
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1C[C@@H](C)Cc2nnc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of [(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?
The InChIKey is PIONROINOCQGOS-ARBPTSGCSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-14(2)22(30-24(34)36-25(4,5)6)23(33)35-21-11-15(3)10-20-18(21)13-19(31-32-20)16-8-7-9-17(12-16)26(27,28)29/h7-9,12-15,21-22H,10-11H2,1-6H3,(H,30,34)/t15-,21+,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 507.55 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68841548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).