3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide

C18H20F3N3O2 — CID 167807779

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc(COCC(F)(F)F)cc2)N=N1
InChIInChI=1S/C18H20F3N3O2/c1-2-3-9-17(23-24-17)10-8-16(25)22-11-14-4-6-15(7-5-14)12-26-13-18(19,20)21/h1,4-7H,3,8-13H2,(H,22,25)
InChIKeyDPSMZMGNMIIVJI-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.74
Rot. Bonds10

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide (PubChem CID 167807779) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
PubChem CID167807779
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc(COCC(F)(F)F)cc2)N=N1
InChIInChI=1S/C18H20F3N3O2/c1-2-3-9-17(23-24-17)10-8-16(25)22-11-14-4-6-15(7-5-14)12-26-13-18(19,20)21/h1,4-7H,3,8-13H2,(H,22,25)
InChIKeyDPSMZMGNMIIVJI-UHFFFAOYSA-N
XLogP3.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134
2-(1-hydroxycyclopentyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 111430375
tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
CID 55527464
4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
CID 166430454
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
3-(3,5-dimethoxyphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 18291272
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
CID 154773455
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
CID 166409520
2-anilino-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide;hydrochloride
CID 119699219

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide (CID 167807779) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2ccc(COCC(F)(F)F)cc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
The InChIKey is DPSMZMGNMIIVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-2-3-9-17(23-24-17)10-8-16(25)22-11-14-4-6-15(7-5-14)12-26-13-18(19,20)21/h1,4-7H,3,8-13H2,(H,22,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide has a molecular weight of 367.37 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 167807779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).