4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid

C22H22F4N4O3 — CID 67402917

IUPAC4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
SMILESCn1nc2cc(C(F)(F)F)cc(COCC3(c4ccc(F)cc4)CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C22H22F4N4O3/c1-29-27-18-11-16(22(24,25)26)10-14(19(18)28-29)12-33-13-21(15-2-4-17(23)5-3-15)6-8-30(9-7-21)20(31)32/h2-5,10-11H,6-9,12-13H2,1H3,(H,31,32)
InChIKeyRXDSEYMTDITMON-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.35
Rot. Bonds5

About 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid

4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid (PubChem CID 67402917) has the molecular formula C22H22F4N4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
PubChem CID67402917
Molecular FormulaC22H22F4N4O3
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC Name4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
SMILESCn1nc2cc(C(F)(F)F)cc(COCC3(c4ccc(F)cc4)CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C22H22F4N4O3/c1-29-27-18-11-16(22(24,25)26)10-14(19(18)28-29)12-33-13-21(15-2-4-17(23)5-3-15)6-8-30(9-7-21)20(31)32/h2-5,10-11H,6-9,12-13H2,1H3,(H,31,32)
InChIKeyRXDSEYMTDITMON-UHFFFAOYSA-N
XLogP4.35
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid (CID 67402917) is 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid is Cn1nc2cc(C(F)(F)F)cc(COCC3(c4ccc(F)cc4)CCN(C(=O)O)CC3)c2n1.
What is the InChIKey of 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?
The InChIKey is RXDSEYMTDITMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3/c1-29-27-18-11-16(22(24,25)26)10-14(19(18)28-29)12-33-13-21(15-2-4-17(23)5-3-15)6-8-30(9-7-21)20(31)32/h2-5,10-11H,6-9,12-13H2,1H3,(H,31,32).
What are the key properties of 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid?
4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid has a molecular weight of 466.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67402917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).