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

C17H14F3N3O3 — CID 140590675

IUPAC6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C(=O)O)C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H14F3N3O3/c18-12-3-4-13(15(20)14(12)19)22-16(24)21-11-2-1-10-8-23(17(25)26)6-5-9(10)7-11/h1-4,7H,5-6,8H2,(H,25,26)(H2,21,22,24)
InChIKeyXMSRECIXVHNULW-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.78
Rot. Bonds2

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

6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 140590675) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID140590675
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C(=O)O)C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H14F3N3O3/c18-12-3-4-13(15(20)14(12)19)22-16(24)21-11-2-1-10-8-23(17(25)26)6-5-9(10)7-11/h1-4,7H,5-6,8H2,(H,25,26)(H2,21,22,24)
InChIKeyXMSRECIXVHNULW-UHFFFAOYSA-N
XLogP3.78
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590676
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea
CID 173032990
3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
CID 108892424
2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
1-(4-phenylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108867200
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871967
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
CID 66935967
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 108992547
2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
CID 70793710

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 140590675) is 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(Nc1ccc2c(c1)CCN(C(=O)O)C2)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is XMSRECIXVHNULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-12-3-4-13(15(20)14(12)19)22-16(24)21-11-2-1-10-8-23(17(25)26)6-5-9(10)7-11/h1-4,7H,5-6,8H2,(H,25,26)(H2,21,22,24).
What are the key properties of 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 365.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 140590675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).