N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide

C20H21F3N2O — CID 158935251

IUPACN-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide
SMILESCCC(=O)Nc1c(C)c(F)c(N2CCc3cc(F)ccc3C2)c(F)c1C
InChIInChI=1S/C20H21F3N2O/c1-4-16(26)24-19-11(2)17(22)20(18(23)12(19)3)25-8-7-13-9-15(21)6-5-14(13)10-25/h5-6,9H,4,7-8,10H2,1-3H3,(H,24,26)
InChIKeyKYQCBGPGZKHXTI-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.63
Rot. Bonds3

About N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide

N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide (PubChem CID 158935251) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide
PubChem CID158935251
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC NameN-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide
SMILESCCC(=O)Nc1c(C)c(F)c(N2CCc3cc(F)ccc3C2)c(F)c1C
InChIInChI=1S/C20H21F3N2O/c1-4-16(26)24-19-11(2)17(22)20(18(23)12(19)3)25-8-7-13-9-15(21)6-5-14(13)10-25/h5-6,9H,4,7-8,10H2,1-3H3,(H,24,26)
InChIKeyKYQCBGPGZKHXTI-UHFFFAOYSA-N
XLogP4.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide?
The IUPAC name of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide (CID 158935251) is N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide.
What is the SMILES notation for N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide?
The canonical SMILES for N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide is CCC(=O)Nc1c(C)c(F)c(N2CCc3cc(F)ccc3C2)c(F)c1C.
What is the InChIKey of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide?
The InChIKey is KYQCBGPGZKHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-4-16(26)24-19-11(2)17(22)20(18(23)12(19)3)25-8-7-13-9-15(21)6-5-14(13)10-25/h5-6,9H,4,7-8,10H2,1-3H3,(H,24,26).
What are the key properties of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide?
N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide has a molecular weight of 362.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide is sourced from PubChem (CID 158935251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).