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

C23H27F6N5O2 — CID 90462899

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CCC(Nc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C23H27F6N5O2/c1-32-7-3-18(4-8-32)30-20-12-19-13-33(5-2-6-34(19)31-20)21(35)36-14-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-12,18H,2-8,13-14H2,1H3,(H,30,31)
InChIKeyJRZOPLLPBPWRGB-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.97
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90462899) has the molecular formula C23H27F6N5O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90462899
Molecular FormulaC23H27F6N5O2
Molecular Weight519.49 g/mol
Exact Mass519.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CCC(Nc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C23H27F6N5O2/c1-32-7-3-18(4-8-32)30-20-12-19-13-33(5-2-6-34(19)31-20)21(35)36-14-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-12,18H,2-8,13-14H2,1H3,(H,30,31)
InChIKeyJRZOPLLPBPWRGB-UHFFFAOYSA-N
XLogP4.97
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90462899) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-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-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN1CCC(Nc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is JRZOPLLPBPWRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N5O2/c1-32-7-3-18(4-8-32)30-20-12-19-13-33(5-2-6-34(19)31-20)21(35)36-14-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-12,18H,2-8,13-14H2,1H3,(H,30,31).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 519.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(1-methylpiperidin-4-yl)amino]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90462899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).