1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H23F3N4O3 — CID 67992719

IUPAC1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)Nc1cccc(C(=O)N2CCN3CCCC3C2)c1O
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)16-7-1-2-8-17(16)26-21(32)27-18-9-3-6-15(19(18)30)20(31)29-12-11-28-10-4-5-14(28)13-29/h1-3,6-9,14,30H,4-5,10-13H2,(H2,26,27,32)
InChIKeyBKKAWEAWXPVVEQ-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.98
Rot. Bonds3

About 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 67992719) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID67992719
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)Nc1cccc(C(=O)N2CCN3CCCC3C2)c1O
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)16-7-1-2-8-17(16)26-21(32)27-18-9-3-6-15(19(18)30)20(31)29-12-11-28-10-4-5-14(28)13-29/h1-3,6-9,14,30H,4-5,10-13H2,(H2,26,27,32)
InChIKeyBKKAWEAWXPVVEQ-UHFFFAOYSA-N
XLogP3.98
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 67992719) is 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)Nc1cccc(C(=O)N2CCN3CCCC3C2)c1O.
What is the InChIKey of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BKKAWEAWXPVVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)16-7-1-2-8-17(16)26-21(32)27-18-9-3-6-15(19(18)30)20(31)29-12-11-28-10-4-5-14(28)13-29/h1-3,6-9,14,30H,4-5,10-13H2,(H2,26,27,32).
What are the key properties of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 448.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67992719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).