3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide

C22H20ClF4N5O2 — CID 143471273

IUPAC3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
SMILESCCN(CC)c1nc(NNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2O)ncc1F
InChIInChI=1S/C22H20ClF4N5O2/c1-3-32(4-2)19-16(24)11-28-21(29-19)31-30-20(34)15-9-8-14(17(23)18(15)33)12-6-5-7-13(10-12)22(25,26)27/h5-11,33H,3-4H2,1-2H3,(H,30,34)(H,28,29,31)
InChIKeyCTHKFNDHSQVDMO-UHFFFAOYSA-N
MW497.88 g/mol
LogP5.26
Rot. Bonds7

About 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide

3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide (PubChem CID 143471273) has the molecular formula C22H20ClF4N5O2 and a molecular weight of 497.88 g/mol. Its IUPAC name is 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
PubChem CID143471273
Molecular FormulaC22H20ClF4N5O2
Molecular Weight497.88 g/mol
Exact Mass497.12
IUPAC Name3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide
SMILESCCN(CC)c1nc(NNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2O)ncc1F
InChIInChI=1S/C22H20ClF4N5O2/c1-3-32(4-2)19-16(24)11-28-21(29-19)31-30-20(34)15-9-8-14(17(23)18(15)33)12-6-5-7-13(10-12)22(25,26)27/h5-11,33H,3-4H2,1-2H3,(H,30,34)(H,28,29,31)
InChIKeyCTHKFNDHSQVDMO-UHFFFAOYSA-N
XLogP5.26
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.88
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide (CID 143471273) is 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide is CCN(CC)c1nc(NNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2O)ncc1F.
What is the InChIKey of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
The InChIKey is CTHKFNDHSQVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N5O2/c1-3-32(4-2)19-16(24)11-28-21(29-19)31-30-20(34)15-9-8-14(17(23)18(15)33)12-6-5-7-13(10-12)22(25,26)27/h5-11,33H,3-4H2,1-2H3,(H,30,34)(H,28,29,31).
What are the key properties of 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide?
3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide has a molecular weight of 497.88 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[4-(diethylamino)-5-fluoropyrimidin-2-yl]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]benzohydrazide is sourced from PubChem (CID 143471273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).