N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide

C29H26F3N5O4 — CID 155532831

IUPACN-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H26F3N5O4/c1-39-23-9-11-24(12-10-23)41-27-25(35-26(38)19-3-2-4-20(17-19)29(30,31)32)18-33-28(36-27)34-21-5-7-22(8-6-21)37-13-15-40-16-14-37/h2-12,17-18H,13-16H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyGEOVKROBCAHWQW-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.13
Rot. Bonds8

About N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide

N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155532831) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID155532831
Molecular FormulaC29H26F3N5O4
Molecular Weight565.55 g/mol
Exact Mass565.19
IUPAC NameN-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H26F3N5O4/c1-39-23-9-11-24(12-10-23)41-27-25(35-26(38)19-3-2-4-20(17-19)29(30,31)32)18-33-28(36-27)34-21-5-7-22(8-6-21)37-13-15-40-16-14-37/h2-12,17-18H,13-16H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyGEOVKROBCAHWQW-UHFFFAOYSA-N
XLogP6.13
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide (CID 155532831) is N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide is COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is GEOVKROBCAHWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c1-39-23-9-11-24(12-10-23)41-27-25(35-26(38)19-3-2-4-20(17-19)29(30,31)32)18-33-28(36-27)34-21-5-7-22(8-6-21)37-13-15-40-16-14-37/h2-12,17-18H,13-16H2,1H3,(H,35,38)(H,33,34,36).
What are the key properties of N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide?
N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 565.55 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155532831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).