[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate

C17H12ClF3N4O4 — CID 4551925

IUPAC[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClF3N4O4/c18-14-7-11(17(19,20)21)8-23-15(14)24-9-13(4-5-22)29-16(26)10-2-1-3-12(6-10)25(27)28/h1-3,6-8,13H,4,9H2,(H,23,24)
InChIKeyBHFBZJPNDBQWRW-UHFFFAOYSA-N
MW428.75 g/mol
LogP4.21
Rot. Bonds7

About [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate (PubChem CID 4551925) has the molecular formula C17H12ClF3N4O4 and a molecular weight of 428.75 g/mol. Its IUPAC name is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate
PubChem CID4551925
Molecular FormulaC17H12ClF3N4O4
Molecular Weight428.75 g/mol
Exact Mass428.05
IUPAC Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClF3N4O4/c18-14-7-11(17(19,20)21)8-23-15(14)24-9-13(4-5-22)29-16(26)10-2-1-3-12(6-10)25(27)28/h1-3,6-8,13H,4,9H2,(H,23,24)
InChIKeyBHFBZJPNDBQWRW-UHFFFAOYSA-N
XLogP4.21
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate (CID 4551925) is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate is N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate?
The InChIKey is BHFBZJPNDBQWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O4/c18-14-7-11(17(19,20)21)8-23-15(14)24-9-13(4-5-22)29-16(26)10-2-1-3-12(6-10)25(27)28/h1-3,6-8,13H,4,9H2,(H,23,24).
What are the key properties of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate?
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate has a molecular weight of 428.75 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 4551925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).