[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate

C22H21F4N5O5 — CID 172635949

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(NCC1(O)CCN(C(=O)OCc2ccc(OC(F)(F)F)c(F)c2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H21F4N5O5/c23-15-9-13(1-4-18(15)36-22(24,25)26)11-35-20(33)31-7-5-21(34,6-8-31)12-27-19(32)14-2-3-16-17(10-14)29-30-28-16/h1-4,9-10,34H,5-8,11-12H2,(H,27,32)(H,28,29,30)
InChIKeyXOHCEATYDXZDQH-UHFFFAOYSA-N
MW511.43 g/mol
LogP2.89
Rot. Bonds6

About [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate

[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 172635949) has the molecular formula C22H21F4N5O5 and a molecular weight of 511.43 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID172635949
Molecular FormulaC22H21F4N5O5
Molecular Weight511.43 g/mol
Exact Mass511.15
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(NCC1(O)CCN(C(=O)OCc2ccc(OC(F)(F)F)c(F)c2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H21F4N5O5/c23-15-9-13(1-4-18(15)36-22(24,25)26)11-35-20(33)31-7-5-21(34,6-8-31)12-27-19(32)14-2-3-16-17(10-14)29-30-28-16/h1-4,9-10,34H,5-8,11-12H2,(H,27,32)(H,28,29,30)
InChIKeyXOHCEATYDXZDQH-UHFFFAOYSA-N
XLogP2.89
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate (CID 172635949) is [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate is O=C(NCC1(O)CCN(C(=O)OCc2ccc(OC(F)(F)F)c(F)c2)CC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is XOHCEATYDXZDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O5/c23-15-9-13(1-4-18(15)36-22(24,25)26)11-35-20(33)31-7-5-21(34,6-8-31)12-27-19(32)14-2-3-16-17(10-14)29-30-28-16/h1-4,9-10,34H,5-8,11-12H2,(H,27,32)(H,28,29,30).
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
[3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 511.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 172635949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).