[1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate

C32H29ClF3N5O5 — CID 123383874

IUPAC[1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCCC(OC(=O)C(F)(F)F)C3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C32H29ClF3N5O5/c1-39(2)30(44)27-24(28(42)23-12-11-20(33)15-25(23)41(27)21-7-4-3-5-8-21)17-38-29(43)19-10-13-26(37-16-19)40-14-6-9-22(18-40)46-31(45)32(34,35)36/h3-5,7-8,10-13,15-16,22H,6,9,14,17-18H2,1-2H3,(H,38,43)
InChIKeyVWWJRKPBTWUTAX-UHFFFAOYSA-N
MW656.06 g/mol
LogP4.75
Rot. Bonds7

About [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate

[1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 123383874) has the molecular formula C32H29ClF3N5O5 and a molecular weight of 656.06 g/mol. Its IUPAC name is [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID123383874
Molecular FormulaC32H29ClF3N5O5
Molecular Weight656.06 g/mol
Exact Mass655.18
IUPAC Name[1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCCC(OC(=O)C(F)(F)F)C3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C32H29ClF3N5O5/c1-39(2)30(44)27-24(28(42)23-12-11-20(33)15-25(23)41(27)21-7-4-3-5-8-21)17-38-29(43)19-10-13-26(37-16-19)40-14-6-9-22(18-40)46-31(45)32(34,35)36/h3-5,7-8,10-13,15-16,22H,6,9,14,17-18H2,1-2H3,(H,38,43)
InChIKeyVWWJRKPBTWUTAX-UHFFFAOYSA-N
XLogP4.75
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.06
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[7-chloro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597235
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
CID 118601565
N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 71229294
N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
CID 118601600
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
CID 71208651
N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
CID 71229739
methyl [3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridin-2-yl] carbonate
CID 118597190
[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
CID 118597234
[7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597224

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate (CID 123383874) is [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate is CN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCCC(OC(=O)C(F)(F)F)C3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is VWWJRKPBTWUTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O5/c1-39(2)30(44)27-24(28(42)23-12-11-20(33)15-25(23)41(27)21-7-4-3-5-8-21)17-38-29(43)19-10-13-26(37-16-19)40-14-6-9-22(18-40)46-31(45)32(34,35)36/h3-5,7-8,10-13,15-16,22H,6,9,14,17-18H2,1-2H3,(H,38,43).
What are the key properties of [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate?
[1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 656.06 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123383874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).