[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

C24H30F3N5O3 — CID 54674194

IUPAC[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(Nc3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C24H30F3N5O3/c1-15-21(28-14-29-22(15)31-18-5-3-4-16(12-18)24(25,26)27)23(33)32-9-6-17(7-10-32)30-19-8-11-35-13-20(19)34-2/h3-5,12,14,17,19-20,30H,6-11,13H2,1-2H3,(H,28,29,31)
InChIKeyLAPXGCAWXXHDQF-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.55
Rot. Bonds6

About [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (PubChem CID 54674194) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
PubChem CID54674194
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(Nc3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C24H30F3N5O3/c1-15-21(28-14-29-22(15)31-18-5-3-4-16(12-18)24(25,26)27)23(33)32-9-6-17(7-10-32)30-19-8-11-35-13-20(19)34-2/h3-5,12,14,17,19-20,30H,6-11,13H2,1-2H3,(H,28,29,31)
InChIKeyLAPXGCAWXXHDQF-UHFFFAOYSA-N
XLogP3.55
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone 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 [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (CID 54674194) is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(Nc3cccc(C(F)(F)F)c3)c2C)CC1.
What is the InChIKey of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The InChIKey is LAPXGCAWXXHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-15-21(28-14-29-22(15)31-18-5-3-4-16(12-18)24(25,26)27)23(33)32-9-6-17(7-10-32)30-19-8-11-35-13-20(19)34-2/h3-5,12,14,17,19-20,30H,6-11,13H2,1-2H3,(H,28,29,31).
What are the key properties of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone has a molecular weight of 493.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 54674194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).