methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

C29H30F8N6O5 — CID 57103593

IUPACmethyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCOCC1=NC(=O)N(C(=O)NCCNC2CCNC(c3nc(C(F)(F)F)ccc3C(F)(F)F)C2)[C@@H](c2ccc(F)c(F)c2)C1C(=O)OC
InChIInChI=1S/C29H30F8N6O5/c1-47-13-20-22(25(44)48-2)24(14-3-5-17(30)18(31)11-14)43(27(46)41-20)26(45)40-10-9-38-15-7-8-39-19(12-15)23-16(28(32,33)34)4-6-21(42-23)29(35,36)37/h3-6,11,15,19,22,24,38-39H,7-10,12-13H2,1-2H3,(H,40,45)/t15?,19?,22?,24-/m0/s1
InChIKeyMVUFZLODCZJKET-SEYVXWLHSA-N
MW694.58 g/mol
LogP4.54
Rot. Bonds9

About methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 57103593) has the molecular formula C29H30F8N6O5 and a molecular weight of 694.58 g/mol. Its IUPAC name is methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
PubChem CID57103593
Molecular FormulaC29H30F8N6O5
Molecular Weight694.58 g/mol
Exact Mass694.21
IUPAC Namemethyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCOCC1=NC(=O)N(C(=O)NCCNC2CCNC(c3nc(C(F)(F)F)ccc3C(F)(F)F)C2)[C@@H](c2ccc(F)c(F)c2)C1C(=O)OC
InChIInChI=1S/C29H30F8N6O5/c1-47-13-20-22(25(44)48-2)24(14-3-5-17(30)18(31)11-14)43(27(46)41-20)26(45)40-10-9-38-15-7-8-39-19(12-15)23-16(28(32,33)34)4-6-21(42-23)29(35,36)37/h3-6,11,15,19,22,24,38-39H,7-10,12-13H2,1-2H3,(H,40,45)/t15?,19?,22?,24-/m0/s1
InChIKeyMVUFZLODCZJKET-SEYVXWLHSA-N
XLogP4.54
TPSA134.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.58
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

4-(3,4-difluorophenyl)-5-methoxycarbonyl-6-(methoxymethyl)-2-oxo-3-[2-[[1-[2-(sulfinatoamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4,5-dihydropyrimidine
CID 57091371
methyl (4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-4,5-dihydropyrimidine-5-carboxylate
CID 90916467
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 57144469
methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70171386
methyl 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57306246
methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 18727007
3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22615369
4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide
CID 18726987
methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate
CID 91576771
methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 90750045
3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22615368
methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 59885555

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 57103593) is methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is COCC1=NC(=O)N(C(=O)NCCNC2CCNC(c3nc(C(F)(F)F)ccc3C(F)(F)F)C2)[C@@H](c2ccc(F)c(F)c2)C1C(=O)OC.
What is the InChIKey of methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is MVUFZLODCZJKET-SEYVXWLHSA-N. The full InChI is InChI=1S/C29H30F8N6O5/c1-47-13-20-22(25(44)48-2)24(14-3-5-17(30)18(31)11-14)43(27(46)41-20)26(45)40-10-9-38-15-7-8-39-19(12-15)23-16(28(32,33)34)4-6-21(42-23)29(35,36)37/h3-6,11,15,19,22,24,38-39H,7-10,12-13H2,1-2H3,(H,40,45)/t15?,19?,22?,24-/m0/s1.
What are the key properties of methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 694.58 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-[2-[[2-[3,6-bis(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 57103593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).