N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

C29H28F3N3O4S — CID 44526989

IUPACN-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccsc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N3O2S.C2HF3O2/c1-19-4-6-23(29-27(31)22-5-7-25-21(15-22)3-2-11-28-25)16-26(19)32-24-8-12-30(13-9-24)17-20-10-14-33-18-20;3-2(4,5)1(6)7/h2-7,10-11,14-16,18,24H,8-9,12-13,17H2,1H3,(H,29,31);(H,6,7)
InChIKeyMKYITUZTZPUSDL-UHFFFAOYSA-N
MW571.62 g/mol
LogP6.53
Rot. Bonds6

About N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526989) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526989
Molecular FormulaC29H28F3N3O4S
Molecular Weight571.62 g/mol
Exact Mass571.18
IUPAC NameN-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccsc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N3O2S.C2HF3O2/c1-19-4-6-23(29-27(31)22-5-7-25-21(15-22)3-2-11-28-25)16-26(19)32-24-8-12-30(13-9-24)17-20-10-14-33-18-20;3-2(4,5)1(6)7/h2-7,10-11,14-16,18,24H,8-9,12-13,17H2,1H3,(H,29,31);(H,6,7)
InChIKeyMKYITUZTZPUSDL-UHFFFAOYSA-N
XLogP6.53
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (CID 44526989) is N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccsc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MKYITUZTZPUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S.C2HF3O2/c1-19-4-6-23(29-27(31)22-5-7-25-21(15-22)3-2-11-28-25)16-26(19)32-24-8-12-30(13-9-24)17-20-10-14-33-18-20;3-2(4,5)1(6)7/h2-7,10-11,14-16,18,24H,8-9,12-13,17H2,1H3,(H,29,31);(H,6,7).
What are the key properties of N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.62 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).