[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride

C18H20ClF3N4O3 — CID 135186028

IUPAC[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)c2)ncn1
InChIInChI=1S/C18H19F3N4O3.ClH/c19-18(20,21)17(27)4-6-25(7-5-17)16(26)12-2-1-3-14(8-12)28-15-9-13(10-22)23-11-24-15;/h1-3,8-9,11,27H,4-7,10,22H2;1H
InChIKeySPVGKSJFFUFURL-UHFFFAOYSA-N
MW432.83 g/mol
LogP2.68
Rot. Bonds4

About [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride

[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 135186028) has the molecular formula C18H20ClF3N4O3 and a molecular weight of 432.83 g/mol. Its IUPAC name is [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID135186028
Molecular FormulaC18H20ClF3N4O3
Molecular Weight432.83 g/mol
Exact Mass432.12
IUPAC Name[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)c2)ncn1
InChIInChI=1S/C18H19F3N4O3.ClH/c19-18(20,21)17(27)4-6-25(7-5-17)16(26)12-2-1-3-14(8-12)28-15-9-13(10-22)23-11-24-15;/h1-3,8-9,11,27H,4-7,10,22H2;1H
InChIKeySPVGKSJFFUFURL-UHFFFAOYSA-N
XLogP2.68
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride (CID 135186028) is [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)c2)ncn1.
What is the InChIKey of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is SPVGKSJFFUFURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3.ClH/c19-18(20,21)17(27)4-6-25(7-5-17)16(26)12-2-1-3-14(8-12)28-15-9-13(10-22)23-11-24-15;/h1-3,8-9,11,27H,4-7,10,22H2;1H.
What are the key properties of [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride?
[3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 432.83 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(aminomethyl)pyrimidin-4-yl]oxyphenyl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 135186028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).