6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide

C30H26BrF3N2O2 — CID 176682847

IUPAC6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC1CCCCC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C30H26BrF3N2O2/c1-18-27(23-17-20(31)15-16-25(23)35-28(18)19-9-3-2-4-10-19)29(37)36-24-13-7-5-11-21(24)22-12-6-8-14-26(22)38-30(32,33)34/h2-4,6,8-10,12,14-17,21,24H,5,7,11,13H2,1H3,(H,36,37)
InChIKeyDHPRPPMDYIVIIL-UHFFFAOYSA-N
MW583.45 g/mol
LogP8.33
Rot. Bonds5

About 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide

6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide (PubChem CID 176682847) has the molecular formula C30H26BrF3N2O2 and a molecular weight of 583.45 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide
PubChem CID176682847
Molecular FormulaC30H26BrF3N2O2
Molecular Weight583.45 g/mol
Exact Mass582.11
IUPAC Name6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC1CCCCC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C30H26BrF3N2O2/c1-18-27(23-17-20(31)15-16-25(23)35-28(18)19-9-3-2-4-10-19)29(37)36-24-13-7-5-11-21(24)22-12-6-8-14-26(22)38-30(32,33)34/h2-4,6,8-10,12,14-17,21,24H,5,7,11,13H2,1H3,(H,36,37)
InChIKeyDHPRPPMDYIVIIL-UHFFFAOYSA-N
XLogP8.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.45
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[2-(2-methoxyphenyl)propyl]-3-methyl-2-phenylquinoline-4-carboxamide
CID 162659434
N-(2-methoxybenzyl)-2-methylquinoline-4-carboxamide
CID 2713353
N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 1021028
4-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid
CID 135357254
4-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
US11149018, Example 127
CID 162677927
US11149018, Example 128
CID 162677928
US11149018, Example 205
CID 162677976
US11149018, Example 210
CID 162677981
6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide
CID 1261460
2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
CID 24687466
N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
CID 71625031

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide (CID 176682847) is 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC1CCCCC1c1ccccc1OC(F)(F)F.
What is the InChIKey of 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide?
The InChIKey is DHPRPPMDYIVIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrF3N2O2/c1-18-27(23-17-20(31)15-16-25(23)35-28(18)19-9-3-2-4-10-19)29(37)36-24-13-7-5-11-21(24)22-12-6-8-14-26(22)38-30(32,33)34/h2-4,6,8-10,12,14-17,21,24H,5,7,11,13H2,1H3,(H,36,37).
What are the key properties of 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide?
6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide has a molecular weight of 583.45 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-phenyl-N-[2-[2-(trifluoromethoxy)phenyl]cyclohexyl]quinoline-4-carboxamide is sourced from PubChem (CID 176682847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).