1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea

C16H17F3N4O4 — CID 56855446

IUPAC1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)9-3-1-2-4-10(9)22-15(27)20-8-5-12-13(25)21-11(7-24)14(26)23(12)6-8/h1-4,8,11-12,24H,5-7H2,(H,21,25)(H2,20,22,27)/t8-,11+,12-/m0/s1
InChIKeyQJFOLKAMQHPYPY-AXTRIDKLSA-N
MW386.33 g/mol
LogP0.29
Rot. Bonds3

About 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 56855446) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID56855446
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)9-3-1-2-4-10(9)22-15(27)20-8-5-12-13(25)21-11(7-24)14(26)23(12)6-8/h1-4,8,11-12,24H,5-7H2,(H,21,25)(H2,20,22,27)/t8-,11+,12-/m0/s1
InChIKeyQJFOLKAMQHPYPY-AXTRIDKLSA-N
XLogP0.29
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 56859884
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2-fluorophenyl)urea
CID 56859773
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
CID 126462056
1-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56854674
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-bromobenzamide
CID 56856160
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 56855353
1-(4-oxocyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314248
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56859332
1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
CID 126460867
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56859099
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 51102219
N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 56857533

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 56855446) is 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1.
What is the InChIKey of 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is QJFOLKAMQHPYPY-AXTRIDKLSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c17-16(18,19)9-3-1-2-4-10(9)22-15(27)20-8-5-12-13(25)21-11(7-24)14(26)23(12)6-8/h1-4,8,11-12,24H,5-7H2,(H,21,25)(H2,20,22,27)/t8-,11+,12-/m0/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 386.33 g/mol, XLogP of 0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56855446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).