N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide

C27H20F6N2O2 — CID 21463094

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C27H20F6N2O2/c1-35(15-16-12-18(26(28,29)30)14-19(13-16)27(31,32)33)25(36)23-22(17-8-4-3-5-9-17)20-10-6-7-11-21(20)24(34-23)37-2/h3-14H,15H2,1-2H3
InChIKeyYUICTSKQOYVGBM-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.22
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide (PubChem CID 21463094) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide
PubChem CID21463094
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C27H20F6N2O2/c1-35(15-16-12-18(26(28,29)30)14-19(13-16)27(31,32)33)25(36)23-22(17-8-4-3-5-9-17)20-10-6-7-11-21(20)24(34-23)37-2/h3-14H,15H2,1-2H3
InChIKeyYUICTSKQOYVGBM-UHFFFAOYSA-N
XLogP7.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide (CID 21463094) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide is COc1nc(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)c2ccccc12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide?
The InChIKey is YUICTSKQOYVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c1-35(15-16-12-18(26(28,29)30)14-19(13-16)27(31,32)33)25(36)23-22(17-8-4-3-5-9-17)20-10-6-7-11-21(20)24(34-23)37-2/h3-14H,15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methoxy-N-methyl-4-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 21463094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).