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

C26H19ClF3N5O3 — CID 24962909

IUPAC2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C26H19ClF3N5O3/c1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30/h2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyDCPZMPNRJOHODD-UHFFFAOYSA-N
MW541.92 g/mol
LogP6.41
Rot. Bonds7

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

2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24962909) has the molecular formula C26H19ClF3N5O3 and a molecular weight of 541.92 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24962909
Molecular FormulaC26H19ClF3N5O3
Molecular Weight541.92 g/mol
Exact Mass541.11
IUPAC Name2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C26H19ClF3N5O3/c1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30/h2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyDCPZMPNRJOHODD-UHFFFAOYSA-N
XLogP6.41
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24962909) is 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is COc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is DCPZMPNRJOHODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O3/c1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30/h2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35).
What are the key properties of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 541.92 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24962909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).