2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

C32H36F3N3O2 — CID 130449438

IUPAC2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NC[C@H]3C[C@@H]3c3ccccc3)C2C1
InChIInChI=1S/C32H36F3N3O2/c1-31(2,3)37-30(40)38-15-14-25-24(21-10-7-11-23(16-21)32(33,34)35)12-13-26(28(25)19-38)29(39)36-18-22-17-27(22)20-8-5-4-6-9-20/h4-13,16,22,26-28H,14-15,17-19H2,1-3H3,(H,36,39)(H,37,40)/t22-,26?,27-,28?/m1/s1
InChIKeyKADOVXDYSRDSNU-CCZWGIOVSA-N
MW551.65 g/mol
LogP6.39
Rot. Bonds5

About 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449438) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID130449438
Molecular FormulaC32H36F3N3O2
Molecular Weight551.65 g/mol
Exact Mass551.28
IUPAC Name2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NC[C@H]3C[C@@H]3c3ccccc3)C2C1
InChIInChI=1S/C32H36F3N3O2/c1-31(2,3)37-30(40)38-15-14-25-24(21-10-7-11-23(16-21)32(33,34)35)12-13-26(28(25)19-38)29(39)36-18-22-17-27(22)20-8-5-4-6-9-20/h4-13,16,22,26-28H,14-15,17-19H2,1-3H3,(H,36,39)(H,37,40)/t22-,26?,27-,28?/m1/s1
InChIKeyKADOVXDYSRDSNU-CCZWGIOVSA-N
XLogP6.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449438) is 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NC[C@H]3C[C@@H]3c3ccccc3)C2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is KADOVXDYSRDSNU-CCZWGIOVSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c1-31(2,3)37-30(40)38-15-14-25-24(21-10-7-11-23(16-21)32(33,34)35)12-13-26(28(25)19-38)29(39)36-18-22-17-27(22)20-8-5-4-6-9-20/h4-13,16,22,26-28H,14-15,17-19H2,1-3H3,(H,36,39)(H,37,40)/t22-,26?,27-,28?/m1/s1.
What are the key properties of 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 551.65 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).