5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide

C17H15ClF5N3O4 — CID 89277195

IUPAC5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
SMILESCc1cc(C(F)(F)F)cnc1Nc1c(C(=O)NOCC(O)CO)cc(Cl)c(F)c1F
InChIInChI=1S/C17H15ClF5N3O4/c1-7-2-8(17(21,22)23)4-24-15(7)25-14-10(3-11(18)12(19)13(14)20)16(29)26-30-6-9(28)5-27/h2-4,9,27-28H,5-6H2,1H3,(H,24,25)(H,26,29)
InChIKeyZBFJWPKCKWGJFV-UHFFFAOYSA-N
MW455.77 g/mol
LogP3.10
Rot. Bonds7

About 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide

5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide (PubChem CID 89277195) has the molecular formula C17H15ClF5N3O4 and a molecular weight of 455.77 g/mol. Its IUPAC name is 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
PubChem CID89277195
Molecular FormulaC17H15ClF5N3O4
Molecular Weight455.77 g/mol
Exact Mass455.07
IUPAC Name5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
SMILESCc1cc(C(F)(F)F)cnc1Nc1c(C(=O)NOCC(O)CO)cc(Cl)c(F)c1F
InChIInChI=1S/C17H15ClF5N3O4/c1-7-2-8(17(21,22)23)4-24-15(7)25-14-10(3-11(18)12(19)13(14)20)16(29)26-30-6-9(28)5-27/h2-4,9,27-28H,5-6H2,1H3,(H,24,25)(H,26,29)
InChIKeyZBFJWPKCKWGJFV-UHFFFAOYSA-N
XLogP3.10
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide
CID 89278452
CID 89277184
CID 89277184
5-chloro-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-ethoxy-3,4-difluorobenzamide
CID 89278626
CID 89277132
CID 89277132
5-bromo-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
CID 162553221
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid
CID 89277182
2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 143653189
2-[(5-chloro-3-methyl-2-pyridinyl)amino]-3,4,5-trifluoro-N-(2-hydroxyethoxy)benzamide
CID 89277357
5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid
CID 89277151
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
CID 89277371
CID 89277371
5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide (CID 89277195) is 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide is Cc1cc(C(F)(F)F)cnc1Nc1c(C(=O)NOCC(O)CO)cc(Cl)c(F)c1F.
What is the InChIKey of 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
The InChIKey is ZBFJWPKCKWGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF5N3O4/c1-7-2-8(17(21,22)23)4-24-15(7)25-14-10(3-11(18)12(19)13(14)20)16(29)26-30-6-9(28)5-27/h2-4,9,27-28H,5-6H2,1H3,(H,24,25)(H,26,29).
What are the key properties of 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide?
5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide has a molecular weight of 455.77 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 89277195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).