N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

C30H29F3N4O2 — CID 46090950

IUPACN-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)c1
InChIInChI=1S/C30H29F3N4O2/c1-39-24-9-4-6-21(18-24)12-13-34-29(38)26-20-28(35-27-11-3-2-10-25(26)27)37-16-14-36(15-17-37)23-8-5-7-22(19-23)30(31,32)33/h2-11,18-20H,12-17H2,1H3,(H,34,38)
InChIKeyQSBQFKBZUMWPGK-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.56
Rot. Bonds7

About N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 46090950) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
PubChem CID46090950
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)c1
InChIInChI=1S/C30H29F3N4O2/c1-39-24-9-4-6-21(18-24)12-13-34-29(38)26-20-28(35-27-11-3-2-10-25(26)27)37-16-14-36(15-17-37)23-8-5-7-22(19-23)30(31,32)33/h2-11,18-20H,12-17H2,1H3,(H,34,38)
InChIKeyQSBQFKBZUMWPGK-UHFFFAOYSA-N
XLogP5.56
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (CID 46090950) is N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is COc1cccc(CCNC(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is QSBQFKBZUMWPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-39-24-9-4-6-21(18-24)12-13-34-29(38)26-20-28(35-27-11-3-2-10-25(26)27)37-16-14-36(15-17-37)23-8-5-7-22(19-23)30(31,32)33/h2-11,18-20H,12-17H2,1H3,(H,34,38).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46090950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).