2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline

C24H30F3N3O3S — CID 45275063

IUPAC2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2C1
InChIInChI=1S/C24H30F3N3O3S/c1-34(31,32)30-13-10-19-15-22(6-4-20(19)17-30)33-14-2-3-18-8-11-29(12-9-18)23-7-5-21(16-28-23)24(25,26)27/h4-7,15-16,18H,2-3,8-14,17H2,1H3
InChIKeyMXCPUVJGWJWRGO-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.49
Rot. Bonds7

About 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline

2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline (PubChem CID 45275063) has the molecular formula C24H30F3N3O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
PubChem CID45275063
Molecular FormulaC24H30F3N3O3S
Molecular Weight497.58 g/mol
Exact Mass497.20
IUPAC Name2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2C1
InChIInChI=1S/C24H30F3N3O3S/c1-34(31,32)30-13-10-19-15-22(6-4-20(19)17-30)33-14-2-3-18-8-11-29(12-9-18)23-7-5-21(16-28-23)24(25,26)27/h4-7,15-16,18H,2-3,8-14,17H2,1H3
InChIKeyMXCPUVJGWJWRGO-UHFFFAOYSA-N
XLogP4.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline (CID 45275063) is 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2C1.
What is the InChIKey of 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MXCPUVJGWJWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3S/c1-34(31,32)30-13-10-19-15-22(6-4-20(19)17-30)33-14-2-3-18-8-11-29(12-9-18)23-7-5-21(16-28-23)24(25,26)27/h4-7,15-16,18H,2-3,8-14,17H2,1H3.
What are the key properties of 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline has a molecular weight of 497.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 45275063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).