1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol

C24H24F3N3O3 — CID 71591356

IUPAC1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CCC(NCCC(O)c3ccc4ccccc4c3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N3O3/c25-24(26,27)21-14-20(30(32)33)7-8-22(21)29-12-10-19(15-29)28-11-9-23(31)18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13-14,19,23,28,31H,9-12,15H2
InChIKeyLBNNIAIVBKQPIO-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.06
Rot. Bonds7

About 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol

1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol (PubChem CID 71591356) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol
PubChem CID71591356
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CCC(NCCC(O)c3ccc4ccccc4c3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N3O3/c25-24(26,27)21-14-20(30(32)33)7-8-22(21)29-12-10-19(15-29)28-11-9-23(31)18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13-14,19,23,28,31H,9-12,15H2
InChIKeyLBNNIAIVBKQPIO-UHFFFAOYSA-N
XLogP5.06
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol?
The IUPAC name of 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol (CID 71591356) is 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol.
What is the SMILES notation for 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol?
The canonical SMILES for 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol is O=[N+]([O-])c1ccc(N2CCC(NCCC(O)c3ccc4ccccc4c3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol?
The InChIKey is LBNNIAIVBKQPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c25-24(26,27)21-14-20(30(32)33)7-8-22(21)29-12-10-19(15-29)28-11-9-23(31)18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13-14,19,23,28,31H,9-12,15H2.
What are the key properties of 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol?
1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol has a molecular weight of 459.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol is sourced from PubChem (CID 71591356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).