N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride

C35H57ClF3N5O5Ti — CID 159860161

IUPACN-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1.Cl.[Ti+4]
InChIInChI=1S/C23H28F3N5O.4C3H7O.ClH.Ti/c1-16(18-4-2-3-5-19(18)23(24,25)26)30-12-14-31(15-13-30)21-9-8-20(28-29-21)22(32)27-11-10-17-6-7-17;4*1-3(2)4;;/h2-5,8-9,16-17H,6-7,10-15H2,1H3,(H,27,32);4*3H,1-2H3;1H;/q;4*-1;;+4
InChIKeyNRARYZHXQPTPIX-UHFFFAOYSA-N
MW768.19 g/mol
LogP3.35
Rot. Bonds7

About N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride

N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride (PubChem CID 159860161) has the molecular formula C35H57ClF3N5O5Ti and a molecular weight of 768.19 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride
PubChem CID159860161
Molecular FormulaC35H57ClF3N5O5Ti
Molecular Weight768.19 g/mol
Exact Mass767.35
IUPAC NameN-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1.Cl.[Ti+4]
InChIInChI=1S/C23H28F3N5O.4C3H7O.ClH.Ti/c1-16(18-4-2-3-5-19(18)23(24,25)26)30-12-14-31(15-13-30)21-9-8-20(28-29-21)22(32)27-11-10-17-6-7-17;4*1-3(2)4;;/h2-5,8-9,16-17H,6-7,10-15H2,1H3,(H,27,32);4*3H,1-2H3;1H;/q;4*-1;;+4
InChIKeyNRARYZHXQPTPIX-UHFFFAOYSA-N
XLogP3.35
TPSA153.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride?
The IUPAC name of N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride (CID 159860161) is N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride.
What is the SMILES notation for N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride?
The canonical SMILES for N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1.Cl.[Ti+4].
What is the InChIKey of N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride?
The InChIKey is NRARYZHXQPTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O.4C3H7O.ClH.Ti/c1-16(18-4-2-3-5-19(18)23(24,25)26)30-12-14-31(15-13-30)21-9-8-20(28-29-21)22(32)27-11-10-17-6-7-17;4*1-3(2)4;;/h2-5,8-9,16-17H,6-7,10-15H2,1H3,(H,27,32);4*3H,1-2H3;1H;/q;4*-1;;+4.
What are the key properties of N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride?
N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride has a molecular weight of 768.19 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-6-[4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazine-3-carboxamide;tetrakis(propan-2-olate);titanium(4+);hydrochloride is sourced from PubChem (CID 159860161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).