N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

C27H19F6N3O3 — CID 89404279

IUPACN-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3C)ccnc12
InChIInChI=1S/C27H19F6N3O3/c1-14-10-19(36-25(38)16-11-17(26(28,29)30)13-18(12-16)27(31,32)33)6-7-22(14)39-23-8-9-34-24-20(23)4-3-5-21(24)35-15(2)37/h3-13H,1-2H3,(H,35,37)(H,36,38)
InChIKeyNRQDQPZNWWSREU-UHFFFAOYSA-N
MW547.46 g/mol
LogP7.58
Rot. Bonds5

About N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 89404279) has the molecular formula C27H19F6N3O3 and a molecular weight of 547.46 g/mol. Its IUPAC name is N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID89404279
Molecular FormulaC27H19F6N3O3
Molecular Weight547.46 g/mol
Exact Mass547.13
IUPAC NameN-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3C)ccnc12
InChIInChI=1S/C27H19F6N3O3/c1-14-10-19(36-25(38)16-11-17(26(28,29)30)13-18(12-16)27(31,32)33)6-7-22(14)39-23-8-9-34-24-20(23)4-3-5-21(24)35-15(2)37/h3-13H,1-2H3,(H,35,37)(H,36,38)
InChIKeyNRQDQPZNWWSREU-UHFFFAOYSA-N
XLogP7.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 44583657
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 44583660
N-[4-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-8-yl]acetamide
CID 140554139
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 46846309
N-[2-(3-methylphenoxy)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 2542213
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)benzamide
CID 4669120
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 46540432
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
4-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 59813634
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 11553181

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (CID 89404279) is N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is CC(=O)Nc1cccc2c(Oc3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3C)ccnc12.
What is the InChIKey of N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is NRQDQPZNWWSREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O3/c1-14-10-19(36-25(38)16-11-17(26(28,29)30)13-18(12-16)27(31,32)33)6-7-22(14)39-23-8-9-34-24-20(23)4-3-5-21(24)35-15(2)37/h3-13H,1-2H3,(H,35,37)(H,36,38).
What are the key properties of N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 547.46 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-acetamidoquinolin-4-yl)oxy-3-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 89404279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).