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

C31H39ClF3N7O4 — CID 74220600

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(C2CCN(NC(=O)c3cn(CC(=O)N4CCN(CCOC(F)(F)F)CC4)c4ccc(Cl)cc34)CC2)c1C
InChIInChI=1S/C31H39ClF3N7O4/c1-3-4-28(43)25-18-36-42(21(25)2)23-7-9-41(10-8-23)37-30(45)26-19-40(27-6-5-22(32)17-24(26)27)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)
InChIKeyUELUQVUUZZAQCK-UHFFFAOYSA-N
MW666.15 g/mol
LogP4.44
Rot. Bonds11

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide (PubChem CID 74220600) has the molecular formula C31H39ClF3N7O4 and a molecular weight of 666.15 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide
PubChem CID74220600
Molecular FormulaC31H39ClF3N7O4
Molecular Weight666.15 g/mol
Exact Mass665.27
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(C2CCN(NC(=O)c3cn(CC(=O)N4CCN(CCOC(F)(F)F)CC4)c4ccc(Cl)cc34)CC2)c1C
InChIInChI=1S/C31H39ClF3N7O4/c1-3-4-28(43)25-18-36-42(21(25)2)23-7-9-41(10-8-23)37-30(45)26-19-40(27-6-5-22(32)17-24(26)27)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)
InChIKeyUELUQVUUZZAQCK-UHFFFAOYSA-N
XLogP4.44
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.15
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide (CID 74220600) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(C2CCN(NC(=O)c3cn(CC(=O)N4CCN(CCOC(F)(F)F)CC4)c4ccc(Cl)cc34)CC2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide?
The InChIKey is UELUQVUUZZAQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF3N7O4/c1-3-4-28(43)25-18-36-42(21(25)2)23-7-9-41(10-8-23)37-30(45)26-19-40(27-6-5-22(32)17-24(26)27)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 N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide has a molecular weight of 666.15 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)piperidin-1-yl]-5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 74220600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).