2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine

C23H22F3N3O2S — CID 58317923

IUPAC2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F3N3O2S/c1-15-6-8-18(12-20(15)21-9-7-17(13-27-21)23(24,25)26)28-22-5-3-4-16-14-29(32(2,30)31)11-10-19(16)22/h3-9,12-13,28H,10-11,14H2,1-2H3
InChIKeyWNOHPGZWBVIRRL-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.14
Rot. Bonds4

About 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58317923) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58317923
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F3N3O2S/c1-15-6-8-18(12-20(15)21-9-7-17(13-27-21)23(24,25)26)28-22-5-3-4-16-14-29(32(2,30)31)11-10-19(16)22/h3-9,12-13,28H,10-11,14H2,1-2H3
InChIKeyWNOHPGZWBVIRRL-UHFFFAOYSA-N
XLogP5.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 58317923) is 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is WNOHPGZWBVIRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-15-6-8-18(12-20(15)21-9-7-17(13-27-21)23(24,25)26)28-22-5-3-4-16-14-29(32(2,30)31)11-10-19(16)22/h3-9,12-13,28H,10-11,14H2,1-2H3.
What are the key properties of 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 461.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58317923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).