7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one

C18H18ClF3N2OS — CID 172614565

IUPAC7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one
SMILESCCN(Sc1cc2n(c(=O)c1)CCC2)[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H18ClF3N2OS/c1-2-24(17(18(20,21)22)12-5-7-13(19)8-6-12)26-15-10-14-4-3-9-23(14)16(25)11-15/h5-8,10-11,17H,2-4,9H2,1H3/t17-/m1/s1
InChIKeyZAPBRMPTZCLRCK-QGZVFWFLSA-N
MW402.87 g/mol
LogP5.08
Rot. Bonds5

About 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one

7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one (PubChem CID 172614565) has the molecular formula C18H18ClF3N2OS and a molecular weight of 402.87 g/mol. Its IUPAC name is 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one
PubChem CID172614565
Molecular FormulaC18H18ClF3N2OS
Molecular Weight402.87 g/mol
Exact Mass402.08
IUPAC Name7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one
SMILESCCN(Sc1cc2n(c(=O)c1)CCC2)[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H18ClF3N2OS/c1-2-24(17(18(20,21)22)12-5-7-13(19)8-6-12)26-15-10-14-4-3-9-23(14)16(25)11-15/h5-8,10-11,17H,2-4,9H2,1H3/t17-/m1/s1
InChIKeyZAPBRMPTZCLRCK-QGZVFWFLSA-N
XLogP5.08
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one (CID 172614565) is 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one is CCN(Sc1cc2n(c(=O)c1)CCC2)[C@H](c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is ZAPBRMPTZCLRCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18ClF3N2OS/c1-2-24(17(18(20,21)22)12-5-7-13(19)8-6-12)26-15-10-14-4-3-9-23(14)16(25)11-15/h5-8,10-11,17H,2-4,9H2,1H3/t17-/m1/s1.
What are the key properties of 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one?
7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 402.87 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-ethylamino]sulfanyl-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 172614565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).