N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide

C28H24F3N5O3 — CID 122190820

IUPACN-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C28H24F3N5O3/c1-39-23-11-9-22(10-12-23)36-25-16-24(34-17-35-25)18-5-7-19(8-6-18)26(37)32-13-14-33-27(38)20-3-2-4-21(15-20)28(29,30)31/h2-12,15-17H,13-14H2,1H3,(H,32,37)(H,33,38)(H,34,35,36)
InChIKeyYHGHRCHNMUXINV-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.07
Rot. Bonds9

About N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 122190820) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID122190820
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC NameN-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C28H24F3N5O3/c1-39-23-11-9-22(10-12-23)36-25-16-24(34-17-35-25)18-5-7-19(8-6-18)26(37)32-13-14-33-27(38)20-3-2-4-21(15-20)28(29,30)31/h2-12,15-17H,13-14H2,1H3,(H,32,37)(H,33,38)(H,34,35,36)
InChIKeyYHGHRCHNMUXINV-UHFFFAOYSA-N
XLogP5.07
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 122190820) is N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)ncn2)cc1.
What is the InChIKey of N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YHGHRCHNMUXINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-39-23-11-9-22(10-12-23)36-25-16-24(34-17-35-25)18-5-7-19(8-6-18)26(37)32-13-14-33-27(38)20-3-2-4-21(15-20)28(29,30)31/h2-12,15-17H,13-14H2,1H3,(H,32,37)(H,33,38)(H,34,35,36).
What are the key properties of N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.53 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122190820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).