[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone

C18H21F3N4O — CID 124592426

IUPAC[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F3N4O/c1-12(22)14-5-3-9-24(11-14)17(26)13-4-2-6-15(10-13)25-16(7-8-23-25)18(19,20)21/h2,4,6-8,10,12,14H,3,5,9,11,22H2,1H3/t12-,14-/m1/s1
InChIKeyXKJXTOUJRYYCDZ-TZMCWYRMSA-N
MW366.39 g/mol
LogP3.09
Rot. Bonds3

About [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (PubChem CID 124592426) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
PubChem CID124592426
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F3N4O/c1-12(22)14-5-3-9-24(11-14)17(26)13-4-2-6-15(10-13)25-16(7-8-23-25)18(19,20)21/h2,4,6-8,10,12,14H,3,5,9,11,22H2,1H3/t12-,14-/m1/s1
InChIKeyXKJXTOUJRYYCDZ-TZMCWYRMSA-N
XLogP3.09
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone with MolForge

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Related Compounds

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 124689004
[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 119398944
(4-aminopiperidin-1-yl)-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 122147560
1-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 119594404
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119593899
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
[3-(1-aminoethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119592842
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124690900
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 125147195
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The IUPAC name of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (CID 124592426) is [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is C[C@@H](N)[C@@H]1CCCN(C(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1.
What is the InChIKey of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The InChIKey is XKJXTOUJRYYCDZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-12(22)14-5-3-9-24(11-14)17(26)13-4-2-6-15(10-13)25-16(7-8-23-25)18(19,20)21/h2,4,6-8,10,12,14H,3,5,9,11,22H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone has a molecular weight of 366.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 124592426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).