N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide

C22H13ClF5N3O — CID 140733406

IUPACN-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
SMILES[C-]#[N+]c1ccc(-c2cnc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C22H13ClF5N3O/c1-29-15-8-6-13(7-9-15)14-10-18(23)19(30-11-14)21(24,25)12-31-20(32)16-4-2-3-5-17(16)22(26,27)28/h2-11H,12H2,(H,31,32)
InChIKeyQOEUFFYLPNNMGR-UHFFFAOYSA-N
MW465.81 g/mol
LogP6.49
Rot. Bonds5

About N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide

N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide (PubChem CID 140733406) has the molecular formula C22H13ClF5N3O and a molecular weight of 465.81 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
PubChem CID140733406
Molecular FormulaC22H13ClF5N3O
Molecular Weight465.81 g/mol
Exact Mass465.07
IUPAC NameN-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
SMILES[C-]#[N+]c1ccc(-c2cnc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C22H13ClF5N3O/c1-29-15-8-6-13(7-9-15)14-10-18(23)19(30-11-14)21(24,25)12-31-20(32)16-4-2-3-5-17(16)22(26,27)28/h2-11H,12H2,(H,31,32)
InChIKeyQOEUFFYLPNNMGR-UHFFFAOYSA-N
XLogP6.49
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide (CID 140733406) is N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide is [C-]#[N+]c1ccc(-c2cnc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is QOEUFFYLPNNMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF5N3O/c1-29-15-8-6-13(7-9-15)14-10-18(23)19(30-11-14)21(24,25)12-31-20(32)16-4-2-3-5-17(16)22(26,27)28/h2-11H,12H2,(H,31,32).
What are the key properties of N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 465.81 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140733406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).