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

C27H21F12N3O3 — CID 90460214

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-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(CO)cc2C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H21F12N3O3/c28-24(29,30)16-4-14(5-17(9-16)25(31,32)33)8-21-22-11-20(12-43)40-42(22)3-1-2-41(21)23(44)45-13-15-6-18(26(34,35)36)10-19(7-15)27(37,38)39/h4-7,9-11,21,43H,1-3,8,12-13H2
InChIKeyQXLPDKBKLMZCAF-UHFFFAOYSA-N
MW663.46 g/mol
LogP7.78
Rot. Bonds5

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

[3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460214) has the molecular formula C27H21F12N3O3 and a molecular weight of 663.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460214
Molecular FormulaC27H21F12N3O3
Molecular Weight663.46 g/mol
Exact Mass663.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-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(CO)cc2C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H21F12N3O3/c28-24(29,30)16-4-14(5-17(9-16)25(31,32)33)8-21-22-11-20(12-43)40-42(22)3-1-2-41(21)23(44)45-13-15-6-18(26(34,35)36)10-19(7-15)27(37,38)39/h4-7,9-11,21,43H,1-3,8,12-13H2
InChIKeyQXLPDKBKLMZCAF-UHFFFAOYSA-N
XLogP7.78
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.46
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460214) is [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-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 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-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(CO)cc2C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is QXLPDKBKLMZCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F12N3O3/c28-24(29,30)16-4-14(5-17(9-16)25(31,32)33)8-21-22-11-20(12-43)40-42(22)3-1-2-41(21)23(44)45-13-15-6-18(26(34,35)36)10-19(7-15)27(37,38)39/h4-7,9-11,21,43H,1-3,8,12-13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 663.46 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).