[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

C23H31F3N2O5S — CID 58617189

IUPAC[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(SOOO)CC2)C1
InChIInChI=1S/C23H31F3N2O5S/c1-15(2)22(8-5-18(12-22)27-9-6-19(7-10-27)34-33-32-30)21(29)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t18?,22-/m0/s1
InChIKeyFJHYAWJISLTGDW-YSYXNDDBSA-N
MW504.57 g/mol
LogP5.11
Rot. Bonds6

About [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (PubChem CID 58617189) has the molecular formula C23H31F3N2O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
PubChem CID58617189
Molecular FormulaC23H31F3N2O5S
Molecular Weight504.57 g/mol
Exact Mass504.19
IUPAC Name[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(SOOO)CC2)C1
InChIInChI=1S/C23H31F3N2O5S/c1-15(2)22(8-5-18(12-22)27-9-6-19(7-10-27)34-33-32-30)21(29)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t18?,22-/m0/s1
InChIKeyFJHYAWJISLTGDW-YSYXNDDBSA-N
XLogP5.11
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The IUPAC name of [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (CID 58617189) is [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.
What is the SMILES notation for [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The canonical SMILES for [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(SOOO)CC2)C1.
What is the InChIKey of [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The InChIKey is FJHYAWJISLTGDW-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H31F3N2O5S/c1-15(2)22(8-5-18(12-22)27-9-6-19(7-10-27)34-33-32-30)21(29)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t18?,22-/m0/s1.
What are the key properties of [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone has a molecular weight of 504.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is sourced from PubChem (CID 58617189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).