[4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate

C23H20ClF3N4O3 — CID 155194514

IUPAC[4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H20ClF3N4O3/c1-22(7-9-30(10-8-22)34-21(33)23(25,26)27)31-12-14(19(24)29-31)11-13-5-6-17-18-15(13)3-2-4-16(18)20(32)28-17/h2-6,12H,7-11H2,1H3,(H,28,32)
InChIKeySBBMUJUTFHKSPM-UHFFFAOYSA-N
MW492.89 g/mol
LogP4.68
Rot. Bonds4

About [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate

[4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 155194514) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID155194514
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Name[4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H20ClF3N4O3/c1-22(7-9-30(10-8-22)34-21(33)23(25,26)27)31-12-14(19(24)29-31)11-13-5-6-17-18-15(13)3-2-4-16(18)20(32)28-17/h2-6,12H,7-11H2,1H3,(H,28,32)
InChIKeySBBMUJUTFHKSPM-UHFFFAOYSA-N
XLogP4.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate (CID 155194514) is [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate is CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SBBMUJUTFHKSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c1-22(7-9-30(10-8-22)34-21(33)23(25,26)27)31-12-14(19(24)29-31)11-13-5-6-17-18-15(13)3-2-4-16(18)20(32)28-17/h2-6,12H,7-11H2,1H3,(H,28,32).
What are the key properties of [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 492.89 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155194514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).