3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide

C31H30F4N4O4 — CID 164853355

IUPAC3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc2ccc(-c3ccc(CC(=O)Nc4cc(C(=O)NCCN(C)C)cc(C(F)(F)F)c4)c(F)c3)nc2cc1OC
InChIInChI=1S/C31H30F4N4O4/c1-39(2)10-9-36-30(41)21-11-22(31(33,34)35)16-23(12-21)37-29(40)15-18-5-6-19(13-24(18)32)25-8-7-20-14-27(42-3)28(43-4)17-26(20)38-25/h5-8,11-14,16-17H,9-10,15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyZCAJOHFIXZBCAV-UHFFFAOYSA-N
MW598.60 g/mol
LogP5.55
Rot. Bonds10

About 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide

3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 164853355) has the molecular formula C31H30F4N4O4 and a molecular weight of 598.60 g/mol. Its IUPAC name is 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID164853355
Molecular FormulaC31H30F4N4O4
Molecular Weight598.60 g/mol
Exact Mass598.22
IUPAC Name3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc2ccc(-c3ccc(CC(=O)Nc4cc(C(=O)NCCN(C)C)cc(C(F)(F)F)c4)c(F)c3)nc2cc1OC
InChIInChI=1S/C31H30F4N4O4/c1-39(2)10-9-36-30(41)21-11-22(31(33,34)35)16-23(12-21)37-29(40)15-18-5-6-19(13-24(18)32)25-8-7-20-14-27(42-3)28(43-4)17-26(20)38-25/h5-8,11-14,16-17H,9-10,15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyZCAJOHFIXZBCAV-UHFFFAOYSA-N
XLogP5.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide (CID 164853355) is 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide is COc1cc2ccc(-c3ccc(CC(=O)Nc4cc(C(=O)NCCN(C)C)cc(C(F)(F)F)c4)c(F)c3)nc2cc1OC.
What is the InChIKey of 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ZCAJOHFIXZBCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O4/c1-39(2)10-9-36-30(41)21-11-22(31(33,34)35)16-23(12-21)37-29(40)15-18-5-6-19(13-24(18)32)25-8-7-20-14-27(42-3)28(43-4)17-26(20)38-25/h5-8,11-14,16-17H,9-10,15H2,1-4H3,(H,36,41)(H,37,40).
What are the key properties of 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide?
3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 598.60 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(6,7-dimethoxyquinolin-2-yl)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164853355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).