2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide

C25H19ClFN5O3 — CID 71130959

IUPAC2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(CF)c1
InChIInChI=1S/C25H19ClFN5O3/c26-22-9-6-18(30-23(34)16-3-1-2-15(10-16)12-27)11-21(22)24(35)31-19-13-28-25(29-14-19)32-17-4-7-20(33)8-5-17/h1-11,13-14,33H,12H2,(H,30,34)(H,31,35)(H,28,29,32)
InChIKeyDQTPKJVEKRSYSH-UHFFFAOYSA-N
MW491.91 g/mol
LogP5.55
Rot. Bonds7

About 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide

2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide (PubChem CID 71130959) has the molecular formula C25H19ClFN5O3 and a molecular weight of 491.91 g/mol. Its IUPAC name is 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide
PubChem CID71130959
Molecular FormulaC25H19ClFN5O3
Molecular Weight491.91 g/mol
Exact Mass491.12
IUPAC Name2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(CF)c1
InChIInChI=1S/C25H19ClFN5O3/c26-22-9-6-18(30-23(34)16-3-1-2-15(10-16)12-27)11-21(22)24(35)31-19-13-28-25(29-14-19)32-17-4-7-20(33)8-5-17/h1-11,13-14,33H,12H2,(H,30,34)(H,31,35)(H,28,29,32)
InChIKeyDQTPKJVEKRSYSH-UHFFFAOYSA-N
XLogP5.55
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.91
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide (CID 71130959) is 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(CF)c1.
What is the InChIKey of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide?
The InChIKey is DQTPKJVEKRSYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O3/c26-22-9-6-18(30-23(34)16-3-1-2-15(10-16)12-27)11-21(22)24(35)31-19-13-28-25(29-14-19)32-17-4-7-20(33)8-5-17/h1-11,13-14,33H,12H2,(H,30,34)(H,31,35)(H,28,29,32).
What are the key properties of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide?
2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide has a molecular weight of 491.91 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 71130959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).