[4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate

C25H27F3N6O4 — CID 66600841

IUPAC[4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H27F3N6O4/c26-25(27,28)38-20-4-1-17(2-5-20)16-37-24(36)34-9-7-19(8-10-34)32-11-13-33(14-12-32)23(35)18-3-6-21-22(15-18)30-31-29-21/h1-6,15,19H,7-14,16H2,(H,29,30,31)
InChIKeyZUJNTJFBWFLNTF-UHFFFAOYSA-N
MW532.52 g/mol
LogP3.42
Rot. Bonds5

About [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 66600841) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID66600841
Molecular FormulaC25H27F3N6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H27F3N6O4/c26-25(27,28)38-20-4-1-17(2-5-20)16-37-24(36)34-9-7-19(8-10-34)32-11-13-33(14-12-32)23(35)18-3-6-21-22(15-18)30-31-29-21/h1-6,15,19H,7-14,16H2,(H,29,30,31)
InChIKeyZUJNTJFBWFLNTF-UHFFFAOYSA-N
XLogP3.42
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 72714468
US10669268, Example 15.73
CID 73506275
(3aR,3bS,6aR,6bS)-5-(1H-Benzotriazole-5-carbonyl)-octahydro-cyclobuta[1,2-c;3,4-c']dipyrrole-2-carboxylic acid 4-trifluoromethoxy-benzyl ester
CID 118111498
US10669268, Example 15.26
CID 118270009
US10669268, Example 1.57
CID 118270070
US10669268, Example 15.21
CID 118270172
US10669268, Example 4.43
CID 118270222
US10669268, Example 4.41
CID 118270302
US10669268, Example 4.55
CID 118270391
US10669268, Example 19.09
CID 118270460
US10669268, Example 1.58
CID 118270520
US10669268, Example 1.53
CID 118270566

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate (CID 66600841) is [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cc1)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZUJNTJFBWFLNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c26-25(27,28)38-20-4-1-17(2-5-20)16-37-24(36)34-9-7-19(8-10-34)32-11-13-33(14-12-32)23(35)18-3-6-21-22(15-18)30-31-29-21/h1-6,15,19H,7-14,16H2,(H,29,30,31).
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 532.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66600841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).