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

C22H23F3N6O3 — CID 3229066

IUPAC4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C22H23F3N6O3/c1-34-17-5-2-14(3-6-17)21(33)28-27-20(32)13-30-10-8-16(9-11-30)31-19-7-4-15(22(23,24)25)12-18(19)26-29-31/h2-7,12,16H,8-11,13H2,1H3,(H,27,32)(H,28,33)
InChIKeyCPBBFNFTZJGGOB-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.56
Rot. Bonds5

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

4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide (PubChem CID 3229066) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide
PubChem CID3229066
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C22H23F3N6O3/c1-34-17-5-2-14(3-6-17)21(33)28-27-20(32)13-30-10-8-16(9-11-30)31-19-7-4-15(22(23,24)25)12-18(19)26-29-31/h2-7,12,16H,8-11,13H2,1H3,(H,27,32)(H,28,33)
InChIKeyCPBBFNFTZJGGOB-UHFFFAOYSA-N
XLogP2.56
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.56
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 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide (CID 3229066) is 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1.
What is the InChIKey of 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide?
The InChIKey is CPBBFNFTZJGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-34-17-5-2-14(3-6-17)21(33)28-27-20(32)13-30-10-8-16(9-11-30)31-19-7-4-15(22(23,24)25)12-18(19)26-29-31/h2-7,12,16H,8-11,13H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide?
4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide has a molecular weight of 476.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]benzohydrazide is sourced from PubChem (CID 3229066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).