(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one

C18H24N4O2 — CID 95736839

IUPAC(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H](C)Oc3ccccc3)C2)n1
InChIInChI=1S/C18H24N4O2/c1-13(24-17-9-5-4-6-10-17)18(23)21-11-7-8-16(12-21)22-15(3)19-14(2)20-22/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3/t13-,16-/m1/s1
InChIKeyPTLNTIBXCCTANL-CZUORRHYSA-N
MW328.42 g/mol
LogP2.53
Rot. Bonds4

About (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one

(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one (PubChem CID 95736839) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
PubChem CID95736839
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H](C)Oc3ccccc3)C2)n1
InChIInChI=1S/C18H24N4O2/c1-13(24-17-9-5-4-6-10-17)18(23)21-11-7-8-16(12-21)22-15(3)19-14(2)20-22/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3/t13-,16-/m1/s1
InChIKeyPTLNTIBXCCTANL-CZUORRHYSA-N
XLogP2.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-cyclopentyloxy-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95768828
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 95773874
(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
N-[(1S)-1-cyclopentyl-2-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95736974
(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 129461447
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
(2R)-2-phenoxy-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124892362
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 95736821
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95737246

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one (CID 95736839) is (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one is Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H](C)Oc3ccccc3)C2)n1.
What is the InChIKey of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is PTLNTIBXCCTANL-CZUORRHYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13(24-17-9-5-4-6-10-17)18(23)21-11-7-8-16(12-21)22-15(3)19-14(2)20-22/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 95736839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).