N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate

C19H30FN5O6 — CID 145259914

IUPACN-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate
SMILESCCCCNC(=O)CCc1cn(CCF)nn1.O=CCC[C@@H](C=O)OC(=O)NCC=O
InChIInChI=1S/C11H19FN4O.C8H11NO5/c1-2-3-7-13-11(17)5-4-10-9-16(8-6-12)15-14-10;10-4-1-2-7(6-12)14-8(13)9-3-5-11/h9H,2-8H2,1H3,(H,13,17);4-7H,1-3H2,(H,9,13)/t;7-/m.0/s1
InChIKeyNPLHMKJIAIHYDB-ZLTKDMPESA-N
MW443.48 g/mol
LogP0.55
Rot. Bonds15

About N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate

N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate (PubChem CID 145259914) has the molecular formula C19H30FN5O6 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate.

Molecular Properties

Compound NameN-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate
PubChem CID145259914
Molecular FormulaC19H30FN5O6
Molecular Weight443.48 g/mol
Exact Mass443.22
IUPAC NameN-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate
SMILESCCCCNC(=O)CCc1cn(CCF)nn1.O=CCC[C@@H](C=O)OC(=O)NCC=O
InChIInChI=1S/C11H19FN4O.C8H11NO5/c1-2-3-7-13-11(17)5-4-10-9-16(8-6-12)15-14-10;10-4-1-2-7(6-12)14-8(13)9-3-5-11/h9H,2-8H2,1H3,(H,13,17);4-7H,1-3H2,(H,9,13)/t;7-/m.0/s1
InChIKeyNPLHMKJIAIHYDB-ZLTKDMPESA-N
XLogP0.55
TPSA149.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid
CID 153411118
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
CID 159237240
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide
CID 138737710
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
4,4-dimethyl-N-[[1-(5-oxopentyl)triazol-4-yl]methyl]pentanamide
CID 155323027
9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
CID 101476796
2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate
CID 178007512

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate?
The IUPAC name of N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate (CID 145259914) is N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate.
What is the SMILES notation for N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate?
The canonical SMILES for N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate is CCCCNC(=O)CCc1cn(CCF)nn1.O=CCC[C@@H](C=O)OC(=O)NCC=O.
What is the InChIKey of N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate?
The InChIKey is NPLHMKJIAIHYDB-ZLTKDMPESA-N. The full InChI is InChI=1S/C11H19FN4O.C8H11NO5/c1-2-3-7-13-11(17)5-4-10-9-16(8-6-12)15-14-10;10-4-1-2-7(6-12)14-8(13)9-3-5-11/h9H,2-8H2,1H3,(H,13,17);4-7H,1-3H2,(H,9,13)/t;7-/m.0/s1.
What are the key properties of N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate?
N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate has a molecular weight of 443.48 g/mol, XLogP of 0.55, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate is sourced from PubChem (CID 145259914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).