N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H28F3N5O4 — CID 90408838

IUPACN-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(CO)CO)n1
InChIInChI=1S/C26H28F3N5O4/c1-16-5-6-19(30-24(37)17-3-2-4-18(11-17)26(27,28)29)12-21(16)22-13-23(34-7-9-38-10-8-34)33-25(32-22)31-20(14-35)15-36/h2-6,11-13,20,35-36H,7-10,14-15H2,1H3,(H,30,37)(H,31,32,33)
InChIKeyJCQCZVGYVYKECZ-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.32
Rot. Bonds8

About N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90408838) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90408838
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC NameN-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(CO)CO)n1
InChIInChI=1S/C26H28F3N5O4/c1-16-5-6-19(30-24(37)17-3-2-4-18(11-17)26(27,28)29)12-21(16)22-13-23(34-7-9-38-10-8-34)33-25(32-22)31-20(14-35)15-36/h2-6,11-13,20,35-36H,7-10,14-15H2,1H3,(H,30,37)(H,31,32,33)
InChIKeyJCQCZVGYVYKECZ-UHFFFAOYSA-N
XLogP3.32
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide 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-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90408838) is N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(CO)CO)n1.
What is the InChIKey of N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JCQCZVGYVYKECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-16-5-6-19(30-24(37)17-3-2-4-18(11-17)26(27,28)29)12-21(16)22-13-23(34-7-9-38-10-8-34)33-25(32-22)31-20(14-35)15-36/h2-6,11-13,20,35-36H,7-10,14-15H2,1H3,(H,30,37)(H,31,32,33).
What are the key properties of N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90408838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).