N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide

C30H35F3N6O2 — CID 46246198

IUPACN-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12
InChIInChI=1S/C30H35F3N6O2/c1-21-18-27(38-12-10-36(2)11-13-38)35-26-7-6-23(20-25(21)26)34-28(40)8-9-29(41)39-16-14-37(15-17-39)24-5-3-4-22(19-24)30(31,32)33/h3-7,18-20H,8-17H2,1-2H3,(H,34,40)
InChIKeyBEMLSOYQKPLSSV-UHFFFAOYSA-N
MW568.64 g/mol
LogP4.38
Rot. Bonds6

About N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide

N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide (PubChem CID 46246198) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
PubChem CID46246198
Molecular FormulaC30H35F3N6O2
Molecular Weight568.64 g/mol
Exact Mass568.28
IUPAC NameN-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12
InChIInChI=1S/C30H35F3N6O2/c1-21-18-27(38-12-10-36(2)11-13-38)35-26-7-6-23(20-25(21)26)34-28(40)8-9-29(41)39-16-14-37(15-17-39)24-5-3-4-22(19-24)30(31,32)33/h3-7,18-20H,8-17H2,1-2H3,(H,34,40)
InChIKeyBEMLSOYQKPLSSV-UHFFFAOYSA-N
XLogP4.38
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide
CID 169443729
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 22427697
N-(4-ethoxyphenyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427017
6-bromo-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]hexanamide
CID 90005472
4-(4-benzylpiperazin-1-yl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
CID 15997126
N-(3-ethoxypropyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427036
N-[(2-ethoxyphenyl)methyl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 122174501
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
CID 22426962
N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-(oxolan-2-ylmethyl)butanediamide
CID 22427010
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide
CID 46503375
N'-(5-chloro-2-methoxyphenyl)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427000

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The IUPAC name of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide (CID 46246198) is N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12.
What is the InChIKey of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The InChIKey is BEMLSOYQKPLSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-21-18-27(38-12-10-36(2)11-13-38)35-26-7-6-23(20-25(21)26)34-28(40)8-9-29(41)39-16-14-37(15-17-39)24-5-3-4-22(19-24)30(31,32)33/h3-7,18-20H,8-17H2,1-2H3,(H,34,40).
What are the key properties of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide has a molecular weight of 568.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 46246198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).