N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide

C26H23F3N4O4 — CID 67943895

IUPACN-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H23F3N4O4/c1-2-3-8-24(34)32(25-22(33(35)36)13-14-23(31-25)37-17-26(27,28)29)16-18-9-11-19(12-10-18)21-7-5-4-6-20(21)15-30/h4-7,9-14H,2-3,8,16-17H2,1H3
InChIKeyRTTVCDBTBKJJPW-UHFFFAOYSA-N
MW512.49 g/mol
LogP6.19
Rot. Bonds10

About N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide

N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide (PubChem CID 67943895) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide.

Molecular Properties

Compound NameN-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide
PubChem CID67943895
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC NameN-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H23F3N4O4/c1-2-3-8-24(34)32(25-22(33(35)36)13-14-23(31-25)37-17-26(27,28)29)16-18-9-11-19(12-10-18)21-7-5-4-6-20(21)15-30/h4-7,9-14H,2-3,8,16-17H2,1H3
InChIKeyRTTVCDBTBKJJPW-UHFFFAOYSA-N
XLogP6.19
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.19
H-Bond Donors ≤ 50
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 N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide?
The IUPAC name of N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide (CID 67943895) is N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide.
What is the SMILES notation for N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide?
The canonical SMILES for N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide?
The InChIKey is RTTVCDBTBKJJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-2-3-8-24(34)32(25-22(33(35)36)13-14-23(31-25)37-17-26(27,28)29)16-18-9-11-19(12-10-18)21-7-5-4-6-20(21)15-30/h4-7,9-14H,2-3,8,16-17H2,1H3.
What are the key properties of N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide?
N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide has a molecular weight of 512.49 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentanamide is sourced from PubChem (CID 67943895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).