N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

C25H17F6N3O2 — CID 53330112

IUPACN-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(Oc2ccnc3c(N)cccc23)ccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F6N3O2/c1-13-9-17(36-21-7-8-33-22-18(21)3-2-4-19(22)32)5-6-20(13)34-23(35)14-10-15(24(26,27)28)12-16(11-14)25(29,30)31/h2-12H,32H2,1H3,(H,34,35)
InChIKeyPDTHDBFWOTYSLN-UHFFFAOYSA-N
MW505.42 g/mol
LogP7.21
Rot. Bonds4

About N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 53330112) has the molecular formula C25H17F6N3O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID53330112
Molecular FormulaC25H17F6N3O2
Molecular Weight505.42 g/mol
Exact Mass505.12
IUPAC NameN-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(Oc2ccnc3c(N)cccc23)ccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F6N3O2/c1-13-9-17(36-21-7-8-33-22-18(21)3-2-4-19(22)32)5-6-20(13)34-23(35)14-10-15(24(26,27)28)12-16(11-14)25(29,30)31/h2-12H,32H2,1H3,(H,34,35)
InChIKeyPDTHDBFWOTYSLN-UHFFFAOYSA-N
XLogP7.21
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 49779393
CID 49779393
CID 44472985
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CID 44472992
CID 44472992
CID 44472993
CID 44472993
CID 44472994
CID 44472994
CID 44472995
CID 44472995
CID 44472996
CID 44472996
CID 11156617
CID 11156617
CID 24849200
CID 24849200
CID 44568608
CID 44568608
CID 149098579
CID 149098579
CID 835394
CID 835394

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (CID 53330112) is N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cc(Oc2ccnc3c(N)cccc23)ccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is PDTHDBFWOTYSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O2/c1-13-9-17(36-21-7-8-33-22-18(21)3-2-4-19(22)32)5-6-20(13)34-23(35)14-10-15(24(26,27)28)12-16(11-14)25(29,30)31/h2-12H,32H2,1H3,(H,34,35).
What are the key properties of N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 505.42 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 53330112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).