[6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate

C22H25F4N5O2 — CID 67420254

IUPAC[6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
SMILESO=C(NCCC1CC1)Oc1ccc(N2CCN(Cc3ccc(F)cc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H25F4N5O2/c23-17-4-3-16(18(13-17)22(24,25)26)14-30-9-11-31(12-10-30)19-5-6-20(29-28-19)33-21(32)27-8-7-15-1-2-15/h3-6,13,15H,1-2,7-12,14H2,(H,27,32)
InChIKeyVVNWPNBZHPTTHC-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.85
Rot. Bonds7

About [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate

[6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate (PubChem CID 67420254) has the molecular formula C22H25F4N5O2 and a molecular weight of 467.47 g/mol. Its IUPAC name is [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate.

Molecular Properties

Compound Name[6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
PubChem CID67420254
Molecular FormulaC22H25F4N5O2
Molecular Weight467.47 g/mol
Exact Mass467.19
IUPAC Name[6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
SMILESO=C(NCCC1CC1)Oc1ccc(N2CCN(Cc3ccc(F)cc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H25F4N5O2/c23-17-4-3-16(18(13-17)22(24,25)26)14-30-9-11-31(12-10-30)19-5-6-20(29-28-19)33-21(32)27-8-7-15-1-2-15/h3-6,13,15H,1-2,7-12,14H2,(H,27,32)
InChIKeyVVNWPNBZHPTTHC-UHFFFAOYSA-N
XLogP3.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate?
The IUPAC name of [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate (CID 67420254) is [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate.
What is the SMILES notation for [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate?
The canonical SMILES for [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate is O=C(NCCC1CC1)Oc1ccc(N2CCN(Cc3ccc(F)cc3C(F)(F)F)CC2)nn1.
What is the InChIKey of [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate?
The InChIKey is VVNWPNBZHPTTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O2/c23-17-4-3-16(18(13-17)22(24,25)26)14-30-9-11-31(12-10-30)19-5-6-20(29-28-19)33-21(32)27-8-7-15-1-2-15/h3-6,13,15H,1-2,7-12,14H2,(H,27,32).
What are the key properties of [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate?
[6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate has a molecular weight of 467.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate is sourced from PubChem (CID 67420254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).