4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid

C25H23F4N3O3 — CID 156579365

IUPAC4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid
SMILESCCN(CC)c1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12
InChIInChI=1S/C25H23F4N3O3/c1-3-32(4-2)22-17-10-16(13-5-8-15(24(34)35)20(26)9-13)19(25(27,28)29)11-21(17)30-12-18(22)23(33)31-14-6-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyQGMNBANIAAZBNK-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.50
Rot. Bonds7

About 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid

4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid (PubChem CID 156579365) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid
PubChem CID156579365
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid
SMILESCCN(CC)c1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12
InChIInChI=1S/C25H23F4N3O3/c1-3-32(4-2)22-17-10-16(13-5-8-15(24(34)35)20(26)9-13)19(25(27,28)29)11-21(17)30-12-18(22)23(33)31-14-6-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyQGMNBANIAAZBNK-UHFFFAOYSA-N
XLogP5.50
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid (CID 156579365) is 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid is CCN(CC)c1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.
What is the InChIKey of 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
The InChIKey is QGMNBANIAAZBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-3-32(4-2)22-17-10-16(13-5-8-15(24(34)35)20(26)9-13)19(25(27,28)29)11-21(17)30-12-18(22)23(33)31-14-6-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid has a molecular weight of 489.47 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylcarbamoyl)-4-(diethylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 156579365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).