methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

C31H28ClF3N2O4 — CID 126718743

IUPACmethyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC(F)(F)F)c(Cl)c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H28ClF3N2O4/c1-30(2,3)17-27(38)37(28-24-11-9-23(29(39)40-4)15-22(24)13-14-36-28)18-19-5-7-20(8-6-19)21-10-12-26(25(32)16-21)41-31(33,34)35/h5-16H,17-18H2,1-4H3
InChIKeyKEVIVJVLSJRBJW-UHFFFAOYSA-N
MW585.02 g/mol
LogP8.21
Rot. Bonds7

About methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718743) has the molecular formula C31H28ClF3N2O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718743
Molecular FormulaC31H28ClF3N2O4
Molecular Weight585.02 g/mol
Exact Mass584.17
IUPAC Namemethyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC(F)(F)F)c(Cl)c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H28ClF3N2O4/c1-30(2,3)17-27(38)37(28-24-11-9-23(29(39)40-4)15-22(24)13-14-36-28)18-19-5-7-20(8-6-19)21-10-12-26(25(32)16-21)41-31(33,34)35/h5-16H,17-18H2,1-4H3
InChIKeyKEVIVJVLSJRBJW-UHFFFAOYSA-N
XLogP8.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718743) is methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC(F)(F)F)c(Cl)c4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is KEVIVJVLSJRBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2O4/c1-30(2,3)17-27(38)37(28-24-11-9-23(29(39)40-4)15-22(24)13-14-36-28)18-19-5-7-20(8-6-19)21-10-12-26(25(32)16-21)41-31(33,34)35/h5-16H,17-18H2,1-4H3.
What are the key properties of methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 585.02 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).