6-methyl-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

C40H44F6N4O2 — CID 53464443

IUPAC6-methyl-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
SMILESCc1cc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C
InChIInChI=1S/C40H44F6N4O2/c1-25(2)52-34-23-33-31(21-26(34)3)35(38(51)48-37(40(44,45)46)27-11-6-4-7-12-27)32(36(47-33)28-13-10-14-29(22-28)39(41,42)43)24-49-19-15-30(16-20-49)50-17-8-5-9-18-50/h4,6-7,10-14,21-23,25,30,37H,5,8-9,15-20,24H2,1-3H3,(H,48,51)/t37-/m1/s1
InChIKeyPFOTVXVDZHITMO-DIPNUNPCSA-N
MW726.81 g/mol
LogP9.50
Rot. Bonds9

About 6-methyl-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-methyl-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 53464443) has the molecular formula C40H44F6N4O2 and a molecular weight of 726.81 g/mol. Its IUPAC name is 6-methyl-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-methyl-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 CID53464443
Molecular FormulaC40H44F6N4O2
Molecular Weight726.81 g/mol
Exact Mass726.34
IUPAC Name6-methyl-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
SMILESCc1cc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C
InChIInChI=1S/C40H44F6N4O2/c1-25(2)52-34-23-33-31(21-26(34)3)35(38(51)48-37(40(44,45)46)27-11-6-4-7-12-27)32(36(47-33)28-13-10-14-29(22-28)39(41,42)43)24-49-19-15-30(16-20-49)50-17-8-5-9-18-50/h4,6-7,10-14,21-23,25,30,37H,5,8-9,15-20,24H2,1-3H3,(H,48,51)/t37-/m1/s1
InChIKeyPFOTVXVDZHITMO-DIPNUNPCSA-N
XLogP9.50
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.81
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-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-methyl-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 53464443) is 6-methyl-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-methyl-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-methyl-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 Cc1cc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C.
What is the InChIKey of 6-methyl-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 PFOTVXVDZHITMO-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H44F6N4O2/c1-25(2)52-34-23-33-31(21-26(34)3)35(38(51)48-37(40(44,45)46)27-11-6-4-7-12-27)32(36(47-33)28-13-10-14-29(22-28)39(41,42)43)24-49-19-15-30(16-20-49)50-17-8-5-9-18-50/h4,6-7,10-14,21-23,25,30,37H,5,8-9,15-20,24H2,1-3H3,(H,48,51)/t37-/m1/s1.
What are the key properties of 6-methyl-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-methyl-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 726.81 g/mol, XLogP of 9.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-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 53464443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).