N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C25H22F4N4O3 — CID 123880598

IUPACN-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(CCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc(Oc2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C25H22F4N4O3/c1-14-8-15(2-7-22(34)32-17-5-6-20(26)19(11-17)25(27,28)29)10-18(9-14)36-23-12-21(30-13-31-23)33-24(35)16-3-4-16/h5-6,8-13,16H,2-4,7H2,1H3,(H,32,34)(H,30,31,33,35)
InChIKeyDXFADHBLIBCUON-UHFFFAOYSA-N
MW502.47 g/mol
LogP5.66
Rot. Bonds8

About N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 123880598) has the molecular formula C25H22F4N4O3 and a molecular weight of 502.47 g/mol. Its IUPAC name is N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID123880598
Molecular FormulaC25H22F4N4O3
Molecular Weight502.47 g/mol
Exact Mass502.16
IUPAC NameN-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(CCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc(Oc2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C25H22F4N4O3/c1-14-8-15(2-7-22(34)32-17-5-6-20(26)19(11-17)25(27,28)29)10-18(9-14)36-23-12-21(30-13-31-23)33-24(35)16-3-4-16/h5-6,8-13,16H,2-4,7H2,1H3,(H,32,34)(H,30,31,33,35)
InChIKeyDXFADHBLIBCUON-UHFFFAOYSA-N
XLogP5.66
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 123880598) is N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(CCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc(Oc2cc(NC(=O)C3CC3)ncn2)c1.
What is the InChIKey of N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is DXFADHBLIBCUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3/c1-14-8-15(2-7-22(34)32-17-5-6-20(26)19(11-17)25(27,28)29)10-18(9-14)36-23-12-21(30-13-31-23)33-24(35)16-3-4-16/h5-6,8-13,16H,2-4,7H2,1H3,(H,32,34)(H,30,31,33,35).
What are the key properties of N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 502.47 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 123880598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).