5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C22H17ClF3N3O2 — CID 89351238

IUPAC5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2CC(NC(=O)CCl)c2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C22H17ClF3N3O2/c23-11-21(30)29-19(13-6-14(24)9-15(25)7-13)10-20-16(2-1-5-28-20)12-3-4-18(26)17(8-12)22(27)31/h1-9,19H,10-11H2,(H2,27,31)(H,29,30)
InChIKeyPWFAONMRHOKDOO-UHFFFAOYSA-N
MW447.84 g/mol
LogP3.90
Rot. Bonds7

About 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351238) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID89351238
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2CC(NC(=O)CCl)c2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C22H17ClF3N3O2/c23-11-21(30)29-19(13-6-14(24)9-15(25)7-13)10-20-16(2-1-5-28-20)12-3-4-18(26)17(8-12)22(27)31/h1-9,19H,10-11H2,(H2,27,31)(H,29,30)
InChIKeyPWFAONMRHOKDOO-UHFFFAOYSA-N
XLogP3.90
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950634
5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89350695
5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89350597
3-[2-[2-(3,5-difluorophenyl)-2-[(2-phenylacetyl)amino]ethyl]-3-pyridinyl]benzamide
CID 71184999
5-[2-[2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78023732
5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351015
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 135215957
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186840
5-[2-[(1S)-1-[[2-[[3-amino-4,4,4-trifluoro-2-(hydroxymethyl)but-2-enylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 162564259
5-[2-[(1S)-1-[[2-(5-chloro-2,3-dihydroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118357823
5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186993
5-[2-[(1S)-1-(tert-butylsulfinylamino)-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 134345008

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351238) is 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2CC(NC(=O)CCl)c2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is PWFAONMRHOKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c23-11-21(30)29-19(13-6-14(24)9-15(25)7-13)10-20-16(2-1-5-28-20)12-3-4-18(26)17(8-12)22(27)31/h1-9,19H,10-11H2,(H2,27,31)(H,29,30).
What are the key properties of 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 447.84 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).