4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide

C23H17Cl2F2N5O — CID 162300990

IUPAC4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide
SMILESO=C(NC(Nc1cc(F)cc(Cl)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F2N5O/c24-15-5-1-14(2-6-15)22(33)30-23(28-19-10-16(25)9-18(27)11-19)29-21-12-20(31-32-21)13-3-7-17(26)8-4-13/h1-12,23,28H,(H,30,33)(H2,29,31,32)
InChIKeyMZHDQDHFJSLBKJ-UHFFFAOYSA-N
MW488.33 g/mol
LogP5.90
Rot. Bonds7

About 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide

4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide (PubChem CID 162300990) has the molecular formula C23H17Cl2F2N5O and a molecular weight of 488.33 g/mol. Its IUPAC name is 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide
PubChem CID162300990
Molecular FormulaC23H17Cl2F2N5O
Molecular Weight488.33 g/mol
Exact Mass487.08
IUPAC Name4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide
SMILESO=C(NC(Nc1cc(F)cc(Cl)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F2N5O/c24-15-5-1-14(2-6-15)22(33)30-23(28-19-10-16(25)9-18(27)11-19)29-21-12-20(31-32-21)13-3-7-17(26)8-4-13/h1-12,23,28H,(H,30,33)(H2,29,31,32)
InChIKeyMZHDQDHFJSLBKJ-UHFFFAOYSA-N
XLogP5.90
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 137037584
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
N-[2-(4-chlorophenyl)pyrimidin-5-yl]-4-fluorobenzamide
CID 87050714
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
4-chloro-N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 40598411
N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
CID 25260346
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 46920010
N-[1-(2,5-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60737307
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid
CID 163341612

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide?
The IUPAC name of 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide (CID 162300990) is 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide is O=C(NC(Nc1cc(F)cc(Cl)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide?
The InChIKey is MZHDQDHFJSLBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N5O/c24-15-5-1-14(2-6-15)22(33)30-23(28-19-10-16(25)9-18(27)11-19)29-21-12-20(31-32-21)13-3-7-17(26)8-4-13/h1-12,23,28H,(H,30,33)(H2,29,31,32).
What are the key properties of 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide?
4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide has a molecular weight of 488.33 g/mol, XLogP of 5.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chloro-5-fluoroanilino)-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]benzamide is sourced from PubChem (CID 162300990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).