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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Related Compounds

N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118025025
N-[2-[3-chloro-5-(4-methoxyphenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118033974
N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid
CID 159679340
N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578730
N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578719
N-[2-[4-(2-acetamido-4-pyridinyl)-2-chlorophenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578714
N-[2,2-difluoro-2-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 121304779
N-[2-[4-(6-acetamido-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126586990
N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578741
N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide
CID 123613302
N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578727
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-2-(trifluoromethyl)benzamide
CID 74766847

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).