N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide

C22H25F3N4O3 — CID 154773469

IUPACN-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
SMILESC#CCCC1(CCC(=O)N2CCC[C@@H](NC(=O)C(F)(F)F)[C@H]2c2ccccc2OC)N=N1
InChIInChI=1S/C22H25F3N4O3/c1-3-4-12-21(27-28-21)13-11-18(30)29-14-7-9-16(26-20(31)22(23,24)25)19(29)15-8-5-6-10-17(15)32-2/h1,5-6,8,10,16,19H,4,7,9,11-14H2,2H3,(H,26,31)/t16-,19-/m1/s1
InChIKeyQEAMOQSPHSULFA-VQIMIIECSA-N
MW450.46 g/mol
LogP3.76
Rot. Bonds8

About N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 154773469) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID154773469
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
SMILESC#CCCC1(CCC(=O)N2CCC[C@@H](NC(=O)C(F)(F)F)[C@H]2c2ccccc2OC)N=N1
InChIInChI=1S/C22H25F3N4O3/c1-3-4-12-21(27-28-21)13-11-18(30)29-14-7-9-16(26-20(31)22(23,24)25)19(29)15-8-5-6-10-17(15)32-2/h1,5-6,8,10,16,19H,4,7,9,11-14H2,2H3,(H,26,31)/t16-,19-/m1/s1
InChIKeyQEAMOQSPHSULFA-VQIMIIECSA-N
XLogP3.76
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 146152956
1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 122152309
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 166417619
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide (CID 154773469) is N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide is C#CCCC1(CCC(=O)N2CCC[C@@H](NC(=O)C(F)(F)F)[C@H]2c2ccccc2OC)N=N1.
What is the InChIKey of N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is QEAMOQSPHSULFA-VQIMIIECSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-3-4-12-21(27-28-21)13-11-18(30)29-14-7-9-16(26-20(31)22(23,24)25)19(29)15-8-5-6-10-17(15)32-2/h1,5-6,8,10,16,19H,4,7,9,11-14H2,2H3,(H,26,31)/t16-,19-/m1/s1.
What are the key properties of N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 450.46 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154773469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).