1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine

C22H32F3N5O4 — CID 177015673

IUPAC1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C.Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccccc1
InChIInChI=1S/C13H18N2O4.C5H4F3N3.C4H10/c16-10-6-7-19-11(12(10)17)8-14-13(18)15-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-4(2)3/h1-5,10-12,16-17H,6-8H2,(H2,14,15,18);1-2H,(H2,9,11);4H,1-3H3
InChIKeyPVZMDGXXOVIMPT-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.06
Rot. Bonds3

About 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine

1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015673) has the molecular formula C22H32F3N5O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015673
Molecular FormulaC22H32F3N5O4
Molecular Weight487.52 g/mol
Exact Mass487.24
IUPAC Name1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C.Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccccc1
InChIInChI=1S/C13H18N2O4.C5H4F3N3.C4H10/c16-10-6-7-19-11(12(10)17)8-14-13(18)15-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-4(2)3/h1-5,10-12,16-17H,6-8H2,(H2,14,15,18);1-2H,(H2,9,11);4H,1-3H3
InChIKeyPVZMDGXXOVIMPT-UHFFFAOYSA-N
XLogP3.06
TPSA142.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28962058
2-[4-[[5-Methyl-6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118030
(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221832
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
CID 167221960
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222151
(3S,4R,5S)-1-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171556659
4-N-[(3,4-dihydroxyoxan-2-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556691
1-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-3-phenylurea
CID 171556773
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyridine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557388
(2R,3R,4R,5S)-2-[(pyridin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557390

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine (CID 177015673) is 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine is CC(C)C.Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccccc1.
What is the InChIKey of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is PVZMDGXXOVIMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C5H4F3N3.C4H10/c16-10-6-7-19-11(12(10)17)8-14-13(18)15-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3;1-4(2)3/h1-5,10-12,16-17H,6-8H2,(H2,14,15,18);1-2H,(H2,9,11);4H,1-3H3.
What are the key properties of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine?
1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 487.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;2-methylpropane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).