(3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C22H23Cl2F3N4O3 — CID 86345929

IUPAC(3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCCn2nc(C(=O)N3CCC(C(F)(F)F)CC3)cc2C1
InChIInChI=1S/C22H23Cl2F3N4O3/c23-16-8-14(9-17(24)10-16)13-34-21(33)30-4-1-5-31-18(12-30)11-19(28-31)20(32)29-6-2-15(3-7-29)22(25,26)27/h8-11,15H,1-7,12-13H2
InChIKeyQLAQMFXOFHEZSG-UHFFFAOYSA-N
MW519.35 g/mol
LogP5.15
Rot. Bonds3

About (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345929) has the molecular formula C22H23Cl2F3N4O3 and a molecular weight of 519.35 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345929
Molecular FormulaC22H23Cl2F3N4O3
Molecular Weight519.35 g/mol
Exact Mass518.11
IUPAC Name(3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCCn2nc(C(=O)N3CCC(C(F)(F)F)CC3)cc2C1
InChIInChI=1S/C22H23Cl2F3N4O3/c23-16-8-14(9-17(24)10-16)13-34-21(33)30-4-1-5-31-18(12-30)11-19(28-31)20(32)29-6-2-15(3-7-29)22(25,26)27/h8-11,15H,1-7,12-13H2
InChIKeyQLAQMFXOFHEZSG-UHFFFAOYSA-N
XLogP5.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 146217065
CID 146217065
CID 86345554
CID 86345554
CID 86345595
CID 86345595
CID 86345795
CID 86345795
CID 86345884
CID 86345884
CID 86345885
CID 86345885
CID 86345886
CID 86345886
CID 86345925
CID 86345925
CID 86346064
CID 86346064
CID 86346111
CID 86346111
CID 90456215
CID 90456215
CID 90460327
CID 90460327

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345929) is (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCCn2nc(C(=O)N3CCC(C(F)(F)F)CC3)cc2C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is QLAQMFXOFHEZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N4O3/c23-16-8-14(9-17(24)10-16)13-34-21(33)30-4-1-5-31-18(12-30)11-19(28-31)20(32)29-6-2-15(3-7-29)22(25,26)27/h8-11,15H,1-7,12-13H2.
What are the key properties of (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 519.35 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 2-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).