methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate

C30H28F3N5O5S — CID 68967980

IUPACmethyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H28F3N5O5S/c1-43-29(40)38(22-12-6-3-7-13-22)35-28(39)26-23-14-8-9-15-25(23)34-27(21-10-4-2-5-11-21)24(26)20-36-16-18-37(19-17-36)44(41,42)30(31,32)33/h2-15H,16-20H2,1H3,(H,35,39)
InChIKeyLNVQEVBCKOOFLZ-UHFFFAOYSA-N
MW627.65 g/mol
LogP4.79
Rot. Bonds6

About methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate

methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate (PubChem CID 68967980) has the molecular formula C30H28F3N5O5S and a molecular weight of 627.65 g/mol. Its IUPAC name is methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
PubChem CID68967980
Molecular FormulaC30H28F3N5O5S
Molecular Weight627.65 g/mol
Exact Mass627.18
IUPAC Namemethyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H28F3N5O5S/c1-43-29(40)38(22-12-6-3-7-13-22)35-28(39)26-23-14-8-9-15-25(23)34-27(21-10-4-2-5-11-21)24(26)20-36-16-18-37(19-17-36)44(41,42)30(31,32)33/h2-15H,16-20H2,1H3,(H,35,39)
InChIKeyLNVQEVBCKOOFLZ-UHFFFAOYSA-N
XLogP4.79
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate with MolForge

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Related Compounds

methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate
CID 68971676
methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68970022
methyl N-[[3-[[3-[acetyl(methyl)amino]pyrrolidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68971391
methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969031
methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68967711
(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid
CID 68968156
methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968224
methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969814
methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968175
methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 11989893
2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
CID 23497681
methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968495

Frequently Asked Questions

What is the IUPAC name of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
The IUPAC name of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate (CID 68967980) is methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate.
What is the SMILES notation for methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
The canonical SMILES for methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate is COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
The InChIKey is LNVQEVBCKOOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O5S/c1-43-29(40)38(22-12-6-3-7-13-22)35-28(39)26-23-14-8-9-15-25(23)34-27(21-10-4-2-5-11-21)24(26)20-36-16-18-37(19-17-36)44(41,42)30(31,32)33/h2-15H,16-20H2,1H3,(H,35,39).
What are the key properties of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate has a molecular weight of 627.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate is sourced from PubChem (CID 68967980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).