[5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate

C31H39ClF3N7O5 — CID 122552923

IUPAC[5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate
SMILESCCCC(=O)c1cnn(C2CCN(NC(=O)Oc3cn(CC(=O)N4CCN(CCOC(F)(F)F)CC4)c4ccc(Cl)cc34)CC2)c1C
InChIInChI=1S/C31H39ClF3N7O5/c1-3-4-27(43)25-18-36-42(21(25)2)23-7-9-41(10-8-23)37-30(45)47-28-19-40(26-6-5-22(32)17-24(26)28)20-29(44)39-13-11-38(12-14-39)15-16-46-31(33,34)35/h5-6,17-19,23H,3-4,7-16,20H2,1-2H3,(H,37,45)
InChIKeyCQIIQKUEMCVVQJ-UHFFFAOYSA-N
MW682.14 g/mol
LogP4.80
Rot. Bonds11

About [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate

[5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate (PubChem CID 122552923) has the molecular formula C31H39ClF3N7O5 and a molecular weight of 682.14 g/mol. Its IUPAC name is [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate.

Molecular Properties

Compound Name[5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate
PubChem CID122552923
Molecular FormulaC31H39ClF3N7O5
Molecular Weight682.14 g/mol
Exact Mass681.27
IUPAC Name[5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate
SMILESCCCC(=O)c1cnn(C2CCN(NC(=O)Oc3cn(CC(=O)N4CCN(CCOC(F)(F)F)CC4)c4ccc(Cl)cc34)CC2)c1C
InChIInChI=1S/C31H39ClF3N7O5/c1-3-4-27(43)25-18-36-42(21(25)2)23-7-9-41(10-8-23)37-30(45)47-28-19-40(26-6-5-22(32)17-24(26)28)20-29(44)39-13-11-38(12-14-39)15-16-46-31(33,34)35/h5-6,17-19,23H,3-4,7-16,20H2,1-2H3,(H,37,45)
InChIKeyCQIIQKUEMCVVQJ-UHFFFAOYSA-N
XLogP4.80
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.14
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate?
The IUPAC name of [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate (CID 122552923) is [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate.
What is the SMILES notation for [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate?
The canonical SMILES for [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate is CCCC(=O)c1cnn(C2CCN(NC(=O)Oc3cn(CC(=O)N4CCN(CCOC(F)(F)F)CC4)c4ccc(Cl)cc34)CC2)c1C.
What is the InChIKey of [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate?
The InChIKey is CQIIQKUEMCVVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF3N7O5/c1-3-4-27(43)25-18-36-42(21(25)2)23-7-9-41(10-8-23)37-30(45)47-28-19-40(26-6-5-22(32)17-24(26)28)20-29(44)39-13-11-38(12-14-39)15-16-46-31(33,34)35/h5-6,17-19,23H,3-4,7-16,20H2,1-2H3,(H,37,45).
What are the key properties of [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate?
[5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate has a molecular weight of 682.14 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indol-3-yl] N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]carbamate is sourced from PubChem (CID 122552923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).