2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide

C16H12ClF6N3O4 — CID 89278452

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide
SMILESO=C(NOC[C@H](O)CO)c1cc(F)c(F)c(F)c1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12ClF6N3O4/c17-9-1-6(16(21,22)23)3-24-14(9)25-13-8(2-10(18)11(19)12(13)20)15(29)26-30-5-7(28)4-27/h1-3,7,27-28H,4-5H2,(H,24,25)(H,26,29)/t7-/m1/s1
InChIKeyDCCCDLCMRRKZFG-SSDOTTSWSA-N
MW459.73 g/mol
LogP2.93
Rot. Bonds7

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide (PubChem CID 89278452) has the molecular formula C16H12ClF6N3O4 and a molecular weight of 459.73 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide
PubChem CID89278452
Molecular FormulaC16H12ClF6N3O4
Molecular Weight459.73 g/mol
Exact Mass459.04
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide
SMILESO=C(NOC[C@H](O)CO)c1cc(F)c(F)c(F)c1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12ClF6N3O4/c17-9-1-6(16(21,22)23)3-24-14(9)25-13-8(2-10(18)11(19)12(13)20)15(29)26-30-5-7(28)4-27/h1-3,7,27-28H,4-5H2,(H,24,25)(H,26,29)/t7-/m1/s1
InChIKeyDCCCDLCMRRKZFG-SSDOTTSWSA-N
XLogP2.93
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.73
LogP ≤ 52.93
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'}

Analyze 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 89277195
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid
CID 89277182
5-chloro-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-ethoxy-3,4-difluorobenzamide
CID 89278626
5-bromo-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
CID 162553221
CID 89277184
CID 89277184
2-[(5-chloro-3-methyl-2-pyridinyl)amino]-3,4,5-trifluoro-N-(2-hydroxyethoxy)benzamide
CID 89277357
2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 24852594
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
2-[(5-chloro-3-methyl-2-pyridinyl)amino]-3,4,5-trifluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 24851892
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]oxyacetic acid
CID 115572196
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
N-(cyclopropylmethoxy)-2-[(3,5-dichloro-2-pyridinyl)amino]-3,4-difluorobenzamide
CID 24852482

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide (CID 89278452) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide is O=C(NOC[C@H](O)CO)c1cc(F)c(F)c(F)c1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide?
The InChIKey is DCCCDLCMRRKZFG-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H12ClF6N3O4/c17-9-1-6(16(21,22)23)3-24-14(9)25-13-8(2-10(18)11(19)12(13)20)15(29)26-30-5-7(28)4-27/h1-3,7,27-28H,4-5H2,(H,24,25)(H,26,29)/t7-/m1/s1.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide has a molecular weight of 459.73 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 89278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).