N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide

C19H19F3N6O3 — CID 3229047

IUPACN'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NNC(=O)c1ccco1
InChIInChI=1S/C19H19F3N6O3/c20-19(21,22)12-3-4-15-14(10-12)23-26-28(15)13-5-7-27(8-6-13)11-17(29)24-25-18(30)16-2-1-9-31-16/h1-4,9-10,13H,5-8,11H2,(H,24,29)(H,25,30)
InChIKeyFKFXNJGFTKECIX-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.14
Rot. Bonds4

About N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide

N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide (PubChem CID 3229047) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide
PubChem CID3229047
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC NameN'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NNC(=O)c1ccco1
InChIInChI=1S/C19H19F3N6O3/c20-19(21,22)12-3-4-15-14(10-12)23-26-28(15)13-5-7-27(8-6-13)11-17(29)24-25-18(30)16-2-1-9-31-16/h1-4,9-10,13H,5-8,11H2,(H,24,29)(H,25,30)
InChIKeyFKFXNJGFTKECIX-UHFFFAOYSA-N
XLogP2.14
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide (CID 3229047) is N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide is O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NNC(=O)c1ccco1.
What is the InChIKey of N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide?
The InChIKey is FKFXNJGFTKECIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c20-19(21,22)12-3-4-15-14(10-12)23-26-28(15)13-5-7-27(8-6-13)11-17(29)24-25-18(30)16-2-1-9-31-16/h1-4,9-10,13H,5-8,11H2,(H,24,29)(H,25,30).
What are the key properties of N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide?
N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide has a molecular weight of 436.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 3229047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).