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

C29H32F3N5O3 — CID 15995172

IUPACN-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
SMILESCc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12
InChIInChI=1S/C29H32F3N5O3/c1-20-17-26(36-13-15-40-16-14-36)34-25-6-5-22(19-24(20)25)33-27(38)7-8-28(39)37-11-9-35(10-12-37)23-4-2-3-21(18-23)29(30,31)32/h2-6,17-19H,7-16H2,1H3,(H,33,38)
InChIKeyPXTXFTXGAHXXQE-UHFFFAOYSA-N
MW555.60 g/mol
LogP4.47
Rot. Bonds6

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

N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide (PubChem CID 15995172) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
PubChem CID15995172
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC NameN-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
SMILESCc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12
InChIInChI=1S/C29H32F3N5O3/c1-20-17-26(36-13-15-40-16-14-36)34-25-6-5-22(19-24(20)25)33-27(38)7-8-28(39)37-11-9-35(10-12-37)23-4-2-3-21(18-23)29(30,31)32/h2-6,17-19H,7-16H2,1H3,(H,33,38)
InChIKeyPXTXFTXGAHXXQE-UHFFFAOYSA-N
XLogP4.47
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The IUPAC name of N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide (CID 15995172) is N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide is Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12.
What is the InChIKey of N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The InChIKey is PXTXFTXGAHXXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-20-17-26(36-13-15-40-16-14-36)34-25-6-5-22(19-24(20)25)33-27(38)7-8-28(39)37-11-9-35(10-12-37)23-4-2-3-21(18-23)29(30,31)32/h2-6,17-19H,7-16H2,1H3,(H,33,38).
What are the key properties of N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide has a molecular weight of 555.60 g/mol, XLogP of 4.47, 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-morpholin-4-ylquinolin-6-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 15995172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).