N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide

C12H18F3N5O2 — CID 86289679

IUPACN'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide
SMILESO=C(CCCC(=O)NCc1cn(C(F)CF)nn1)NCCF
InChIInChI=1S/C12H18F3N5O2/c13-4-5-16-11(21)2-1-3-12(22)17-7-9-8-20(19-18-9)10(15)6-14/h8,10H,1-7H2,(H,16,21)(H,17,22)
InChIKeyPAUKPLCOOPJHKL-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.59
Rot. Bonds10

About N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide

N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide (PubChem CID 86289679) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide.

Molecular Properties

Compound NameN'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide
PubChem CID86289679
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC NameN'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide
SMILESO=C(CCCC(=O)NCc1cn(C(F)CF)nn1)NCCF
InChIInChI=1S/C12H18F3N5O2/c13-4-5-16-11(21)2-1-3-12(22)17-7-9-8-20(19-18-9)10(15)6-14/h8,10H,1-7H2,(H,16,21)(H,17,22)
InChIKeyPAUKPLCOOPJHKL-UHFFFAOYSA-N
XLogP0.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

AS-Mono-GK-DP
CID 25162991
2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide
CID 51050543
(4R)-4-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-ethyl-L-prolinamide
CID 56715148
(3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 164635636
2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
CID 113314179
N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide
CID 126590542
3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide
CID 126590625
5-[4-(3-fluoropropyl)triazol-1-yl]-N-methylpentanamide
CID 135189110
2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
CID 169139545
3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
CID 170144500
3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium
CID 134959534
2-(6,9,12-Trioxo-1,7,10,13,16,17-hexazabicyclo[13.2.1]octadeca-15(18),16-dien-13-yl)acetic acid
CID 162409354

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide?
The IUPAC name of N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide (CID 86289679) is N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide.
What is the SMILES notation for N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide?
The canonical SMILES for N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide is O=C(CCCC(=O)NCc1cn(C(F)CF)nn1)NCCF.
What is the InChIKey of N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide?
The InChIKey is PAUKPLCOOPJHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c13-4-5-16-11(21)2-1-3-12(22)17-7-9-8-20(19-18-9)10(15)6-14/h8,10H,1-7H2,(H,16,21)(H,17,22).
What are the key properties of N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide?
N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide has a molecular weight of 321.30 g/mol, XLogP of 0.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-(2-fluoroethyl)pentanediamide is sourced from PubChem (CID 86289679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).