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

C22H22F3N5O5 — CID 172635950

IUPAC[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)cc2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H22F3N5O5/c23-22(24,25)35-16-4-1-14(2-5-16)12-34-20(32)30-9-7-21(33,8-10-30)13-26-19(31)15-3-6-17-18(11-15)28-29-27-17/h1-6,11,33H,7-10,12-13H2,(H,26,31)(H,27,28,29)
InChIKeyBAKBMPGUDGLCHQ-UHFFFAOYSA-N
MW493.44 g/mol
LogP2.75
Rot. Bonds6

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

[4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 172635950) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID172635950
Molecular FormulaC22H22F3N5O5
Molecular Weight493.44 g/mol
Exact Mass493.16
IUPAC Name[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)cc2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H22F3N5O5/c23-22(24,25)35-16-4-1-14(2-5-16)12-34-20(32)30-9-7-21(33,8-10-30)13-26-19(31)15-3-6-17-18(11-15)28-29-27-17/h1-6,11,33H,7-10,12-13H2,(H,26,31)(H,27,28,29)
InChIKeyBAKBMPGUDGLCHQ-UHFFFAOYSA-N
XLogP2.75
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate (CID 172635950) is [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [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)cc2)CC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is BAKBMPGUDGLCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c23-22(24,25)35-16-4-1-14(2-5-16)12-34-20(32)30-9-7-21(33,8-10-30)13-26-19(31)15-3-6-17-18(11-15)28-29-27-17/h1-6,11,33H,7-10,12-13H2,(H,26,31)(H,27,28,29).
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 493.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 4-[(2H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 172635950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).