2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide

C19H19F2N3O2 — CID 126825486

IUPAC2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
SMILESCC(F)(F)c1cccc(NC(=O)N2CCc3c(cccc3C(N)=O)C2)c1
InChIInChI=1S/C19H19F2N3O2/c1-19(20,21)13-5-3-6-14(10-13)23-18(26)24-9-8-15-12(11-24)4-2-7-16(15)17(22)25/h2-7,10H,8-9,11H2,1H3,(H2,22,25)(H,23,26)
InChIKeyAXNRZYMLCRPZFP-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.49
Rot. Bonds3

About 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide

2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide (PubChem CID 126825486) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
PubChem CID126825486
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
SMILESCC(F)(F)c1cccc(NC(=O)N2CCc3c(cccc3C(N)=O)C2)c1
InChIInChI=1S/C19H19F2N3O2/c1-19(20,21)13-5-3-6-14(10-13)23-18(26)24-9-8-15-12(11-24)4-2-7-16(15)17(22)25/h2-7,10H,8-9,11H2,1H3,(H2,22,25)(H,23,26)
InChIKeyAXNRZYMLCRPZFP-UHFFFAOYSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866
(3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
CID 136585637
2-N-[2-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
CID 167874704
2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
CID 126819748
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
2-[2-(1-ethylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 138036434
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75434933
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
The IUPAC name of 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide (CID 126825486) is 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
The canonical SMILES for 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide is CC(F)(F)c1cccc(NC(=O)N2CCc3c(cccc3C(N)=O)C2)c1.
What is the InChIKey of 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
The InChIKey is AXNRZYMLCRPZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c1-19(20,21)13-5-3-6-14(10-13)23-18(26)24-9-8-15-12(11-24)4-2-7-16(15)17(22)25/h2-7,10H,8-9,11H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide has a molecular weight of 359.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide is sourced from PubChem (CID 126825486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).