bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone

C49H50F6N6O3 — CID 174683015

IUPACbis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone
SMILESCN(C)CC1CCN(c2c(C(=O)c3cnc4ccc(-c5ccc(O)c(C(F)(F)F)c5)cc4c3N3CCC(CN(C)C)CC3)cnc3ccc(-c4ccc(O)c(C(F)(F)F)c4)cc23)CC1
InChIInChI=1S/C49H50F6N6O3/c1-58(2)27-29-13-17-60(18-14-29)45-35-21-31(33-7-11-43(62)39(23-33)48(50,51)52)5-9-41(35)56-25-37(45)47(64)38-26-57-42-10-6-32(34-8-12-44(63)40(24-34)49(53,54)55)22-36(42)46(38)61-19-15-30(16-20-61)28-59(3)4/h5-12,21-26,29-30,62-63H,13-20,27-28H2,1-4H3
InChIKeyUUNKQBAPFSQSLM-UHFFFAOYSA-N
MW884.97 g/mol
LogP10.35
Rot. Bonds10

About bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone

bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone (PubChem CID 174683015) has the molecular formula C49H50F6N6O3 and a molecular weight of 884.97 g/mol. Its IUPAC name is bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone.

Molecular Properties

Compound Namebis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone
PubChem CID174683015
Molecular FormulaC49H50F6N6O3
Molecular Weight884.97 g/mol
Exact Mass884.38
IUPAC Namebis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone
SMILESCN(C)CC1CCN(c2c(C(=O)c3cnc4ccc(-c5ccc(O)c(C(F)(F)F)c5)cc4c3N3CCC(CN(C)C)CC3)cnc3ccc(-c4ccc(O)c(C(F)(F)F)c4)cc23)CC1
InChIInChI=1S/C49H50F6N6O3/c1-58(2)27-29-13-17-60(18-14-29)45-35-21-31(33-7-11-43(62)39(23-33)48(50,51)52)5-9-41(35)56-25-37(45)47(64)38-26-57-42-10-6-32(34-8-12-44(63)40(24-34)49(53,54)55)22-36(42)46(38)61-19-15-30(16-20-61)28-59(3)4/h5-12,21-26,29-30,62-63H,13-20,27-28H2,1-4H3
InChIKeyUUNKQBAPFSQSLM-UHFFFAOYSA-N
XLogP10.35
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.97
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone?
The IUPAC name of bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone (CID 174683015) is bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone.
What is the SMILES notation for bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone?
The canonical SMILES for bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone is CN(C)CC1CCN(c2c(C(=O)c3cnc4ccc(-c5ccc(O)c(C(F)(F)F)c5)cc4c3N3CCC(CN(C)C)CC3)cnc3ccc(-c4ccc(O)c(C(F)(F)F)c4)cc23)CC1.
What is the InChIKey of bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone?
The InChIKey is UUNKQBAPFSQSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F6N6O3/c1-58(2)27-29-13-17-60(18-14-29)45-35-21-31(33-7-11-43(62)39(23-33)48(50,51)52)5-9-41(35)56-25-37(45)47(64)38-26-57-42-10-6-32(34-8-12-44(63)40(24-34)49(53,54)55)22-36(42)46(38)61-19-15-30(16-20-61)28-59(3)4/h5-12,21-26,29-30,62-63H,13-20,27-28H2,1-4H3.
What are the key properties of bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone?
bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone has a molecular weight of 884.97 g/mol, XLogP of 10.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-[4-hydroxy-3-(trifluoromethyl)phenyl]quinolin-3-yl]methanone is sourced from PubChem (CID 174683015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).