N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide

C30H34F3N5O3 — CID 177374008

IUPACN-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1ccccc1NC(=O)c1cn(CC(=O)N2CCC(N3CCN(C)CC3)CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C30H34F3N5O3/c1-20-5-3-4-6-25(20)34-29(41)24-18-38(26-17-21(30(31,32)33)7-8-23(26)28(24)40)19-27(39)37-11-9-22(10-12-37)36-15-13-35(2)14-16-36/h3-8,17-18,22H,9-16,19H2,1-2H3,(H,34,41)
InChIKeyFOKUHFCBDMFBDI-UHFFFAOYSA-N
MW569.63 g/mol
LogP3.82
Rot. Bonds5

About N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide

N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 177374008) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID177374008
Molecular FormulaC30H34F3N5O3
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC NameN-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1ccccc1NC(=O)c1cn(CC(=O)N2CCC(N3CCN(C)CC3)CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C30H34F3N5O3/c1-20-5-3-4-6-25(20)34-29(41)24-18-38(26-17-21(30(31,32)33)7-8-23(26)28(24)40)19-27(39)37-11-9-22(10-12-37)36-15-13-35(2)14-16-36/h3-8,17-18,22H,9-16,19H2,1-2H3,(H,34,41)
InChIKeyFOKUHFCBDMFBDI-UHFFFAOYSA-N
XLogP3.82
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide (CID 177374008) is N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide is Cc1ccccc1NC(=O)c1cn(CC(=O)N2CCC(N3CCN(C)CC3)CC2)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is FOKUHFCBDMFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-20-5-3-4-6-25(20)34-29(41)24-18-38(26-17-21(30(31,32)33)7-8-23(26)28(24)40)19-27(39)37-11-9-22(10-12-37)36-15-13-35(2)14-16-36/h3-8,17-18,22H,9-16,19H2,1-2H3,(H,34,41).
What are the key properties of N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide?
N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 177374008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).