2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

C26H31F3N4O3S — CID 54589230

IUPAC2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(C(F)(F)F)cn4)CC2)O3)CC1
InChIInChI=1S/C26H31F3N4O3S/c1-2-13-37(34,35)33-11-7-18(8-12-33)20-3-4-23-21(14-20)15-24(36-23)19-5-9-32(10-6-19)25-30-16-22(17-31-25)26(27,28)29/h3-4,7,14,16-17,19,24H,2,5-6,8-13,15H2,1H3
InChIKeyOJQMXDUETVOTAM-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.54
Rot. Bonds6

About 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (PubChem CID 54589230) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
PubChem CID54589230
Molecular FormulaC26H31F3N4O3S
Molecular Weight536.62 g/mol
Exact Mass536.21
IUPAC Name2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(C(F)(F)F)cn4)CC2)O3)CC1
InChIInChI=1S/C26H31F3N4O3S/c1-2-13-37(34,35)33-11-7-18(8-12-33)20-3-4-23-21(14-20)15-24(36-23)19-5-9-32(10-6-19)25-30-16-22(17-31-25)26(27,28)29/h3-4,7,14,16-17,19,24H,2,5-6,8-13,15H2,1H3
InChIKeyOJQMXDUETVOTAM-UHFFFAOYSA-N
XLogP4.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (CID 54589230) is 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ncc(C(F)(F)F)cn4)CC2)O3)CC1.
What is the InChIKey of 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The InChIKey is OJQMXDUETVOTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3S/c1-2-13-37(34,35)33-11-7-18(8-12-33)20-3-4-23-21(14-20)15-24(36-23)19-5-9-32(10-6-19)25-30-16-22(17-31-25)26(27,28)29/h3-4,7,14,16-17,19,24H,2,5-6,8-13,15H2,1H3.
What are the key properties of 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine has a molecular weight of 536.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 54589230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).