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

C23H23F7N4O3 — CID 86345884

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1
InChIInChI=1S/C23H23F7N4O3/c24-17-2-6-32(7-3-17)20(35)19-11-18-12-33(4-1-5-34(18)31-19)21(36)37-13-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h8-11,17H,1-7,12-13H2
InChIKeyKQOZLVDOFWFRSD-UHFFFAOYSA-N
MW536.45 g/mol
LogP5.04
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345884) has the molecular formula C23H23F7N4O3 and a molecular weight of 536.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345884
Molecular FormulaC23H23F7N4O3
Molecular Weight536.45 g/mol
Exact Mass536.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1
InChIInChI=1S/C23H23F7N4O3/c24-17-2-6-32(7-3-17)20(35)19-11-18-12-33(4-1-5-34(18)31-19)21(36)37-13-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h8-11,17H,1-7,12-13H2
InChIKeyKQOZLVDOFWFRSD-UHFFFAOYSA-N
XLogP5.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345884) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C(=O)N3CCC(F)CC3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is KQOZLVDOFWFRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N4O3/c24-17-2-6-32(7-3-17)20(35)19-11-18-12-33(4-1-5-34(18)31-19)21(36)37-13-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h8-11,17H,1-7,12-13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 536.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).