1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride

C26H29Cl3F3N5O2 — CID 87619088

IUPAC1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2=O)nn1Cc1cc(Cl)ccc1OCC1(C(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C26H27ClF3N5O2.2ClH/c1-18-12-23(34-11-10-33(16-24(34)36)15-21-4-2-3-9-31-21)32-35(18)14-19-13-20(27)5-6-22(19)37-17-25(7-8-25)26(28,29)30;;/h2-6,9,12-13H,7-8,10-11,14-17H2,1H3;2*1H
InChIKeyBOVGUFPJZOUGFO-UHFFFAOYSA-N
MW606.90 g/mol
LogP5.70
Rot. Bonds8

About 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride

1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride (PubChem CID 87619088) has the molecular formula C26H29Cl3F3N5O2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
PubChem CID87619088
Molecular FormulaC26H29Cl3F3N5O2
Molecular Weight606.90 g/mol
Exact Mass605.13
IUPAC Name1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2=O)nn1Cc1cc(Cl)ccc1OCC1(C(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C26H27ClF3N5O2.2ClH/c1-18-12-23(34-11-10-33(16-24(34)36)15-21-4-2-3-9-31-21)32-35(18)14-19-13-20(27)5-6-22(19)37-17-25(7-8-25)26(28,29)30;;/h2-6,9,12-13H,7-8,10-11,14-17H2,1H3;2*1H
InChIKeyBOVGUFPJZOUGFO-UHFFFAOYSA-N
XLogP5.70
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
The IUPAC name of 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride (CID 87619088) is 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride.
What is the SMILES notation for 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
The canonical SMILES for 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride is Cc1cc(N2CCN(Cc3ccccn3)CC2=O)nn1Cc1cc(Cl)ccc1OCC1(C(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
The InChIKey is BOVGUFPJZOUGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O2.2ClH/c1-18-12-23(34-11-10-33(16-24(34)36)15-21-4-2-3-9-31-21)32-35(18)14-19-13-20(27)5-6-22(19)37-17-25(7-8-25)26(28,29)30;;/h2-6,9,12-13H,7-8,10-11,14-17H2,1H3;2*1H.
What are the key properties of 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride has a molecular weight of 606.90 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride is sourced from PubChem (CID 87619088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).