N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H22F5N5O4 — CID 57335675

IUPACN-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC(F)F)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H22F5N5O4/c1-2-21(36)32-15-4-3-5-17(12-15)38-22-18(25(28,29)30)14-31-24(34-22)33-19-7-6-16(13-20(19)39-23(26)27)35-8-10-37-11-9-35/h2-7,12-14,23H,1,8-11H2,(H,32,36)(H,31,33,34)
InChIKeyKUYLULOJVXLEOJ-UHFFFAOYSA-N
MW551.47 g/mol
LogP5.59
Rot. Bonds9

About N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57335675) has the molecular formula C25H22F5N5O4 and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57335675
Molecular FormulaC25H22F5N5O4
Molecular Weight551.47 g/mol
Exact Mass551.16
IUPAC NameN-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC(F)F)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H22F5N5O4/c1-2-21(36)32-15-4-3-5-17(12-15)38-22-18(25(28,29)30)14-31-24(34-22)33-19-7-6-16(13-20(19)39-23(26)27)35-8-10-37-11-9-35/h2-7,12-14,23H,1,8-11H2,(H,32,36)(H,31,33,34)
InChIKeyKUYLULOJVXLEOJ-UHFFFAOYSA-N
XLogP5.59
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57335675) is N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC(F)F)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is KUYLULOJVXLEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O4/c1-2-21(36)32-15-4-3-5-17(12-15)38-22-18(25(28,29)30)14-31-24(34-22)33-19-7-6-16(13-20(19)39-23(26)27)35-8-10-37-11-9-35/h2-7,12-14,23H,1,8-11H2,(H,32,36)(H,31,33,34).
What are the key properties of N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 551.47 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57335675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).