N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide

C32H33F3N4O4 — CID 46090994

IUPACN-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C32H33F3N4O4/c1-37(20-21-16-27(41-2)30(43-4)28(17-21)42-3)31(40)25-19-29(36-26-11-6-5-10-24(25)26)39-14-12-38(13-15-39)23-9-7-8-22(18-23)32(33,34)35/h5-11,16-19H,12-15,20H2,1-4H3
InChIKeyRWQYGMWXIIDQFT-UHFFFAOYSA-N
MW594.63 g/mol
LogP5.88
Rot. Bonds8

About N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide

N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide (PubChem CID 46090994) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
PubChem CID46090994
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC NameN-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C32H33F3N4O4/c1-37(20-21-16-27(41-2)30(43-4)28(17-21)42-3)31(40)25-19-29(36-26-11-6-5-10-24(25)26)39-14-12-38(13-15-39)23-9-7-8-22(18-23)32(33,34)35/h5-11,16-19H,12-15,20H2,1-4H3
InChIKeyRWQYGMWXIIDQFT-UHFFFAOYSA-N
XLogP5.88
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide (CID 46090994) is N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide is COc1cc(CN(C)C(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide?
The InChIKey is RWQYGMWXIIDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-37(20-21-16-27(41-2)30(43-4)28(17-21)42-3)31(40)25-19-29(36-26-11-6-5-10-24(25)26)39-14-12-38(13-15-39)23-9-7-8-22(18-23)32(33,34)35/h5-11,16-19H,12-15,20H2,1-4H3.
What are the key properties of N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide?
N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide has a molecular weight of 594.63 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 46090994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).