N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide

C27H19BrF6N2O — CID 11490127

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CBr)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H19BrF6N2O/c1-36(15-16-11-18(26(29,30)31)13-19(12-16)27(32,33)34)25(37)24-22(14-28)35-21-10-6-5-9-20(21)23(24)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3
InChIKeyHGLYAHAZJGCWKJ-UHFFFAOYSA-N
MW581.35 g/mol
LogP8.11
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide (PubChem CID 11490127) has the molecular formula C27H19BrF6N2O and a molecular weight of 581.35 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide
PubChem CID11490127
Molecular FormulaC27H19BrF6N2O
Molecular Weight581.35 g/mol
Exact Mass580.06
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CBr)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H19BrF6N2O/c1-36(15-16-11-18(26(29,30)31)13-19(12-16)27(32,33)34)25(37)24-22(14-28)35-21-10-6-5-9-20(21)23(24)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3
InChIKeyHGLYAHAZJGCWKJ-UHFFFAOYSA-N
XLogP8.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.35
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide (CID 11490127) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CBr)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide?
The InChIKey is HGLYAHAZJGCWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF6N2O/c1-36(15-16-11-18(26(29,30)31)13-19(12-16)27(32,33)34)25(37)24-22(14-28)35-21-10-6-5-9-20(21)23(24)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide has a molecular weight of 581.35 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(bromomethyl)-N-methyl-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 11490127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).