6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C18H15F4N3O3 — CID 140590679

IUPAC6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C(=O)O)C2)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H15F4N3O3/c19-14-8-12(18(20,21)22)2-4-15(14)24-16(26)23-13-3-1-11-9-25(17(27)28)6-5-10(11)7-13/h1-4,7-8H,5-6,9H2,(H,27,28)(H2,23,24,26)
InChIKeyLTFJEFYZDFXRIB-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.52
Rot. Bonds2

About 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 140590679) has the molecular formula C18H15F4N3O3 and a molecular weight of 397.33 g/mol. Its IUPAC name is 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID140590679
Molecular FormulaC18H15F4N3O3
Molecular Weight397.33 g/mol
Exact Mass397.10
IUPAC Name6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C(=O)O)C2)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H15F4N3O3/c19-14-8-12(18(20,21)22)2-4-15(14)24-16(26)23-13-3-1-11-9-25(17(27)28)6-5-10(11)7-13/h1-4,7-8H,5-6,9H2,(H,27,28)(H2,23,24,26)
InChIKeyLTFJEFYZDFXRIB-UHFFFAOYSA-N
XLogP4.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590675
6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590676
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54162775
2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea
CID 173032990
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 66935844
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
CID 66935967
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 26326387

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 140590679) is 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(Nc1ccc2c(c1)CCN(C(=O)O)C2)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is LTFJEFYZDFXRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O3/c19-14-8-12(18(20,21)22)2-4-15(14)24-16(26)23-13-3-1-11-9-25(17(27)28)6-5-10(11)7-13/h1-4,7-8H,5-6,9H2,(H,27,28)(H2,23,24,26).
What are the key properties of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 397.33 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 140590679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).