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

C23H29F3N4O3S — CID 45274835

IUPAC2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4nccc(C(F)(F)F)n4)CC3)ccc2C1
InChIInChI=1S/C23H29F3N4O3S/c1-34(31,32)30-13-9-18-15-20(5-4-19(18)16-30)33-14-2-3-17-7-11-29(12-8-17)22-27-10-6-21(28-22)23(24,25)26/h4-6,10,15,17H,2-3,7-9,11-14,16H2,1H3
InChIKeyZNXHZRVQSAVTTP-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.89
Rot. Bonds7

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

2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline (PubChem CID 45274835) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
PubChem CID45274835
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4nccc(C(F)(F)F)n4)CC3)ccc2C1
InChIInChI=1S/C23H29F3N4O3S/c1-34(31,32)30-13-9-18-15-20(5-4-19(18)16-30)33-14-2-3-17-7-11-29(12-8-17)22-27-10-6-21(28-22)23(24,25)26/h4-6,10,15,17H,2-3,7-9,11-14,16H2,1H3
InChIKeyZNXHZRVQSAVTTP-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline (CID 45274835) is 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4nccc(C(F)(F)F)n4)CC3)ccc2C1.
What is the InChIKey of 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZNXHZRVQSAVTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-34(31,32)30-13-9-18-15-20(5-4-19(18)16-30)33-14-2-3-17-7-11-29(12-8-17)22-27-10-6-21(28-22)23(24,25)26/h4-6,10,15,17H,2-3,7-9,11-14,16H2,1H3.
What are the key properties of 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline?
2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline has a molecular weight of 498.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 45274835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).