[4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

C25H28F2N6O4 — CID 66600738

IUPAC[4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccc(OC(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H28F2N6O4/c26-24(27)37-20-4-1-17(2-5-20)16-36-25(35)33-13-11-31(12-14-33)19-7-9-32(10-8-19)23(34)18-3-6-21-22(15-18)29-30-28-21/h1-6,15,19,24H,7-14,16H2,(H,28,29,30)
InChIKeyLFHJOTBHPHDEDV-UHFFFAOYSA-N
MW514.53 g/mol
LogP3.12
Rot. Bonds6

About [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

[4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 66600738) has the molecular formula C25H28F2N6O4 and a molecular weight of 514.53 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID66600738
Molecular FormulaC25H28F2N6O4
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC Name[4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccc(OC(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H28F2N6O4/c26-24(27)37-20-4-1-17(2-5-20)16-36-25(35)33-13-11-31(12-14-33)19-7-9-32(10-8-19)23(34)18-3-6-21-22(15-18)29-30-28-21/h1-6,15,19,24H,7-14,16H2,(H,28,29,30)
InChIKeyLFHJOTBHPHDEDV-UHFFFAOYSA-N
XLogP3.12
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (CID 66600738) is [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is O=C(OCc1ccc(OC(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is LFHJOTBHPHDEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O4/c26-24(27)37-20-4-1-17(2-5-20)16-36-25(35)33-13-11-31(12-14-33)19-7-9-32(10-8-19)23(34)18-3-6-21-22(15-18)29-30-28-21/h1-6,15,19,24H,7-14,16H2,(H,28,29,30).
What are the key properties of [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
[4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).