cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride

C21H24ClF3N4O — CID 56672798

IUPACcyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C21H23F3N4O.ClH/c22-21(23,24)16-5-3-14(4-6-16)19(18-13-25-9-10-26-18)27-17-7-11-28(12-8-17)20(29)15-1-2-15;/h3-6,9-10,13,15,17,19,27H,1-2,7-8,11-12H2;1H
InChIKeySKOSBKVOTBTNAJ-UHFFFAOYSA-N
MW440.90 g/mol
LogP4.00
Rot. Bonds5

About cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride

cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride (PubChem CID 56672798) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namecyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride
PubChem CID56672798
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Namecyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C21H23F3N4O.ClH/c22-21(23,24)16-5-3-14(4-6-16)19(18-13-25-9-10-26-18)27-17-7-11-28(12-8-17)20(29)15-1-2-15;/h3-6,9-10,13,15,17,19,27H,1-2,7-8,11-12H2;1H
InChIKeySKOSBKVOTBTNAJ-UHFFFAOYSA-N
XLogP4.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride (CID 56672798) is cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride is Cl.O=C(C1CC1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1.
What is the InChIKey of cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride?
The InChIKey is SKOSBKVOTBTNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O.ClH/c22-21(23,24)16-5-3-14(4-6-16)19(18-13-25-9-10-26-18)27-17-7-11-28(12-8-17)20(29)15-1-2-15;/h3-6,9-10,13,15,17,19,27H,1-2,7-8,11-12H2;1H.
What are the key properties of cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride?
cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride has a molecular weight of 440.90 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 56672798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).