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

C24H28F6N4O2 — CID 90460632

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)cc2C1
InChIInChI=1S/C24H28F6N4O2/c25-23(26,27)18-11-17(12-19(13-18)24(28,29)30)16-36-22(35)33-8-4-9-34-21(15-33)14-20(31-34)5-10-32-6-2-1-3-7-32/h11-14H,1-10,15-16H2
InChIKeyWUSYKTRPBNVVCP-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.49
Rot. Bonds5

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460632) has the molecular formula C24H28F6N4O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460632
Molecular FormulaC24H28F6N4O2
Molecular Weight518.50 g/mol
Exact Mass518.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)cc2C1
InChIInChI=1S/C24H28F6N4O2/c25-23(26,27)18-11-17(12-19(13-18)24(28,29)30)16-36-22(35)33-8-4-9-34-21(15-33)14-20(31-34)5-10-32-6-2-1-3-7-32/h11-14H,1-10,15-16H2
InChIKeyWUSYKTRPBNVVCP-UHFFFAOYSA-N
XLogP5.49
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86345471
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CID 86345474
CID 86345474
CID 86345515
CID 86345515
CID 86345516
CID 86345516
CID 86345554
CID 86345554
CID 86345595
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CID 86345884
CID 86345885
CID 86345885
CID 86345886
CID 86345886

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460632) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is WUSYKTRPBNVVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N4O2/c25-23(26,27)18-11-17(12-19(13-18)24(28,29)30)16-36-22(35)33-8-4-9-34-21(15-33)14-20(31-34)5-10-32-6-2-1-3-7-32/h11-14H,1-10,15-16H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 518.50 g/mol, XLogP of 5.49, 5 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-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).