2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate

C31H30F6N4O5 — CID 89487778

IUPAC2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate
SMILESCN1CCC(NC(=O)c2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCOC(=O)C(F)(F)F)CNC4=O)cc2)CC1
InChIInChI=1S/C31H30F6N4O5/c1-40-12-9-21(10-13-40)39-27(42)19-7-5-18(6-8-19)26-24(20-3-2-4-23(15-20)46-31(35,36)37)16-25-28(43)38-17-22(41(25)26)11-14-45-29(44)30(32,33)34/h2-8,15-16,21-22H,9-14,17H2,1H3,(H,38,43)(H,39,42)
InChIKeyNUKOMWQKIDHFBF-UHFFFAOYSA-N
MW652.59 g/mol
LogP5.32
Rot. Bonds8

About 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate

2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 89487778) has the molecular formula C31H30F6N4O5 and a molecular weight of 652.59 g/mol. Its IUPAC name is 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID89487778
Molecular FormulaC31H30F6N4O5
Molecular Weight652.59 g/mol
Exact Mass652.21
IUPAC Name2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate
SMILESCN1CCC(NC(=O)c2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCOC(=O)C(F)(F)F)CNC4=O)cc2)CC1
InChIInChI=1S/C31H30F6N4O5/c1-40-12-9-21(10-13-40)39-27(42)19-7-5-18(6-8-19)26-24(20-3-2-4-23(15-20)46-31(35,36)37)16-25-28(43)38-17-22(41(25)26)11-14-45-29(44)30(32,33)34/h2-8,15-16,21-22H,9-14,17H2,1H3,(H,38,43)(H,39,42)
InChIKeyNUKOMWQKIDHFBF-UHFFFAOYSA-N
XLogP5.32
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate (CID 89487778) is 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate is CN1CCC(NC(=O)c2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCOC(=O)C(F)(F)F)CNC4=O)cc2)CC1.
What is the InChIKey of 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is NUKOMWQKIDHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N4O5/c1-40-12-9-21(10-13-40)39-27(42)19-7-5-18(6-8-19)26-24(20-3-2-4-23(15-20)46-31(35,36)37)16-25-28(43)38-17-22(41(25)26)11-14-45-29(44)30(32,33)34/h2-8,15-16,21-22H,9-14,17H2,1H3,(H,38,43)(H,39,42).
What are the key properties of 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate?
2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 652.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 89487778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).