N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine

C20H14F4N2S — CID 123446950

IUPACN-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
SMILESCc1cc(F)c2cc(CNc3ncc4ccccc4c3C(F)(F)F)sc2c1
InChIInChI=1S/C20H14F4N2S/c1-11-6-16(21)15-8-13(27-17(15)7-11)10-26-19-18(20(22,23)24)14-5-3-2-4-12(14)9-25-19/h2-9H,10H2,1H3,(H,25,26)
InChIKeyRQCXVOQGSJRHRJ-UHFFFAOYSA-N
MW390.41 g/mol
LogP6.53
Rot. Bonds3

About N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine

N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine (PubChem CID 123446950) has the molecular formula C20H14F4N2S and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
PubChem CID123446950
Molecular FormulaC20H14F4N2S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC NameN-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
SMILESCc1cc(F)c2cc(CNc3ncc4ccccc4c3C(F)(F)F)sc2c1
InChIInChI=1S/C20H14F4N2S/c1-11-6-16(21)15-8-13(27-17(15)7-11)10-26-19-18(20(22,23)24)14-5-3-2-4-12(14)9-25-19/h2-9H,10H2,1H3,(H,25,26)
InChIKeyRQCXVOQGSJRHRJ-UHFFFAOYSA-N
XLogP6.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-Methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2813358
3-{[(1-benzothien-2-ylmethyl)amino]methyl}-N,N-diethyl-2-pyridinamine
CID 28393533
2-Fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide
CID 164946306
N-benzyl-5-phenyl-3-thiophen-3-ylpyridin-2-amine
CID 101498646
2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 117087572
N-benzyl-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine
CID 16222883
N-benzyl-7-(2-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridin-4-amine
CID 16223184
N-benzyl-7-(3-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridin-4-amine
CID 16223185
N-benzyl-7-(4-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridin-4-amine
CID 16223186
2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
CID 68995791
4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68996541
N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine
CID 71105429

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
The IUPAC name of N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine (CID 123446950) is N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine.
What is the SMILES notation for N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
The canonical SMILES for N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine is Cc1cc(F)c2cc(CNc3ncc4ccccc4c3C(F)(F)F)sc2c1.
What is the InChIKey of N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
The InChIKey is RQCXVOQGSJRHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2S/c1-11-6-16(21)15-8-13(27-17(15)7-11)10-26-19-18(20(22,23)24)14-5-3-2-4-12(14)9-25-19/h2-9H,10H2,1H3,(H,25,26).
What are the key properties of N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine has a molecular weight of 390.41 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-6-methyl-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine is sourced from PubChem (CID 123446950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).