N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine

C22H21F3N2S — CID 71105429

IUPACN-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine
SMILESCc1ccccc1CNc1ccc(-c2c(C(F)(F)F)sc3c2CCCC3)cn1
InChIInChI=1S/C22H21F3N2S/c1-14-6-2-3-7-15(14)12-26-19-11-10-16(13-27-19)20-17-8-4-5-9-18(17)28-21(20)22(23,24)25/h2-3,6-7,10-11,13H,4-5,8-9,12H2,1H3,(H,26,27)
InChIKeyRJXIOLAGRRASOY-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.63
Rot. Bonds4

About N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine

N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine (PubChem CID 71105429) has the molecular formula C22H21F3N2S and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine
PubChem CID71105429
Molecular FormulaC22H21F3N2S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC NameN-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine
SMILESCc1ccccc1CNc1ccc(-c2c(C(F)(F)F)sc3c2CCCC3)cn1
InChIInChI=1S/C22H21F3N2S/c1-14-6-2-3-7-15(14)12-26-19-11-10-16(13-27-19)20-17-8-4-5-9-18(17)28-21(20)22(23,24)25/h2-3,6-7,10-11,13H,4-5,8-9,12H2,1H3,(H,26,27)
InChIKeyRJXIOLAGRRASOY-UHFFFAOYSA-N
XLogP6.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine with MolForge

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Related Compounds

Benzyl-[4-(2-ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-amine
CID 10134696
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]-N-(2-phenylethyl)amine
CID 10200958
[4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-(3-phenyl-propyl)-amine
CID 10295242
N-Propyl-5-(3-(2-trifluoromethylphenyl)-4-pyridyl)thiazole-2-amine
CID 117918855
5-[3-(2-methylphenyl)-4-pyridinyl]-N-propyl-1,3-thiazol-2-amine
CID 117918912
N-methyl-5-phenyl-3-(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135407408
N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233043
N-(thiophen-2-ylmethyl)-5-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233382
2-(2-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3233855
N-(thiophen-2-ylmethyl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3235279
4-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-2-pyrrolidin-1-yl-pyridine
CID 44392037
5-fluoro-2-(2-propan-2-ylphenyl)-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]pyrimidin-4-amine
CID 60167844

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine?
The IUPAC name of N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine (CID 71105429) is N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine is Cc1ccccc1CNc1ccc(-c2c(C(F)(F)F)sc3c2CCCC3)cn1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine?
The InChIKey is RJXIOLAGRRASOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2S/c1-14-6-2-3-7-15(14)12-26-19-11-10-16(13-27-19)20-17-8-4-5-9-18(17)28-21(20)22(23,24)25/h2-3,6-7,10-11,13H,4-5,8-9,12H2,1H3,(H,26,27).
What are the key properties of N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine?
N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine has a molecular weight of 402.49 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-5-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]pyridin-2-amine is sourced from PubChem (CID 71105429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).