1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol

C22H22F3N3O3S — CID 162535539

IUPAC1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CCN(CCC(O)c3csc4ccccc34)C2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)18-11-15(28(30)31)5-6-19(18)26-14-7-9-27(12-14)10-8-20(29)17-13-32-21-4-2-1-3-16(17)21/h1-6,11,13-14,20,26,29H,7-10,12H2/t14-,20?/m1/s1
InChIKeyQXLSRKGLUMIBBY-QMRFKDRMSA-N
MW465.50 g/mol
LogP5.44
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol

1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol (PubChem CID 162535539) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol
PubChem CID162535539
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CCN(CCC(O)c3csc4ccccc34)C2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)18-11-15(28(30)31)5-6-19(18)26-14-7-9-27(12-14)10-8-20(29)17-13-32-21-4-2-1-3-16(17)21/h1-6,11,13-14,20,26,29H,7-10,12H2/t14-,20?/m1/s1
InChIKeyQXLSRKGLUMIBBY-QMRFKDRMSA-N
XLogP5.44
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol (CID 162535539) is 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol is O=[N+]([O-])c1ccc(N[C@@H]2CCN(CCC(O)c3csc4ccccc34)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol?
The InChIKey is QXLSRKGLUMIBBY-QMRFKDRMSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c23-22(24,25)18-11-15(28(30)31)5-6-19(18)26-14-7-9-27(12-14)10-8-20(29)17-13-32-21-4-2-1-3-16(17)21/h1-6,11,13-14,20,26,29H,7-10,12H2/t14-,20?/m1/s1.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol?
1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol has a molecular weight of 465.50 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[(3R)-3-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-ol is sourced from PubChem (CID 162535539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).