6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C43H47F6N5O3 — CID 53464441

IUPAC6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1N1CCCC1=O
InChIInChI=1S/C43H47F6N5O3/c1-27(2)57-36-25-34-32(24-35(36)54-20-10-15-37(54)55)38(41(56)51-40(43(47,48)49)28-11-5-3-6-12-28)33(39(50-34)29-13-9-14-30(23-29)42(44,45)46)26-52-21-16-31(17-22-52)53-18-7-4-8-19-53/h3,5-6,9,11-14,23-25,27,31,40H,4,7-8,10,15-22,26H2,1-2H3,(H,51,56)/t40-/m1/s1
InChIKeyGPFCPIAGONUHJY-RRHRGVEJSA-N
MW795.87 g/mol
LogP9.32
Rot. Bonds10

About 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53464441) has the molecular formula C43H47F6N5O3 and a molecular weight of 795.87 g/mol. Its IUPAC name is 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53464441
Molecular FormulaC43H47F6N5O3
Molecular Weight795.87 g/mol
Exact Mass795.36
IUPAC Name6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1N1CCCC1=O
InChIInChI=1S/C43H47F6N5O3/c1-27(2)57-36-25-34-32(24-35(36)54-20-10-15-37(54)55)38(41(56)51-40(43(47,48)49)28-11-5-3-6-12-28)33(39(50-34)29-13-9-14-30(23-29)42(44,45)46)26-52-21-16-31(17-22-52)53-18-7-4-8-19-53/h3,5-6,9,11-14,23-25,27,31,40H,4,7-8,10,15-22,26H2,1-2H3,(H,51,56)/t40-/m1/s1
InChIKeyGPFCPIAGONUHJY-RRHRGVEJSA-N
XLogP9.32
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.87
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53464441) is 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1N1CCCC1=O.
What is the InChIKey of 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is GPFCPIAGONUHJY-RRHRGVEJSA-N. The full InChI is InChI=1S/C43H47F6N5O3/c1-27(2)57-36-25-34-32(24-35(36)54-20-10-15-37(54)55)38(41(56)51-40(43(47,48)49)28-11-5-3-6-12-28)33(39(50-34)29-13-9-14-30(23-29)42(44,45)46)26-52-21-16-31(17-22-52)53-18-7-4-8-19-53/h3,5-6,9,11-14,23-25,27,31,40H,4,7-8,10,15-22,26H2,1-2H3,(H,51,56)/t40-/m1/s1.
What are the key properties of 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 795.87 g/mol, XLogP of 9.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxopyrrolidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).