[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone

C17H19F3N4O2 — CID 167871863

IUPAC[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESNCC1(O)CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)14-4-7-24(22-14)13-3-1-2-12(10-13)15(25)23-8-5-16(26,11-21)6-9-23/h1-4,7,10,26H,5-6,8-9,11,21H2
InChIKeyYPSNGQUCTLYVFR-UHFFFAOYSA-N
MW368.36 g/mol
LogP1.82
Rot. Bonds3

About [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone

[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (PubChem CID 167871863) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
PubChem CID167871863
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESNCC1(O)CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)14-4-7-24(22-14)13-3-1-2-12(10-13)15(25)23-8-5-16(26,11-21)6-9-23/h1-4,7,10,26H,5-6,8-9,11,21H2
InChIKeyYPSNGQUCTLYVFR-UHFFFAOYSA-N
XLogP1.82
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The IUPAC name of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (CID 167871863) is [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is NCC1(O)CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)CC1.
What is the InChIKey of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The InChIKey is YPSNGQUCTLYVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)14-4-7-24(22-14)13-3-1-2-12(10-13)15(25)23-8-5-16(26,11-21)6-9-23/h1-4,7,10,26H,5-6,8-9,11,21H2.
What are the key properties of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone has a molecular weight of 368.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 167871863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).