ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C28H30Cl2F3N5O4 — CID 98442890

IUPACethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl2F3N5O4/c1-3-38-22(23(25(39)42-4-2)24(35-27(38)41)20-10-7-18(29)15-21(20)30)16-36-11-13-37(14-12-36)26(40)34-19-8-5-17(6-9-19)28(31,32)33/h5-10,15,24H,3-4,11-14,16H2,1-2H3,(H,34,40)(H,35,41)/t24-/m1/s1
InChIKeyXAAANDSSCIAOOF-XMMPIXPASA-N
MW628.48 g/mol
LogP5.77
Rot. Bonds7

About ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98442890) has the molecular formula C28H30Cl2F3N5O4 and a molecular weight of 628.48 g/mol. Its IUPAC name is ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98442890
Molecular FormulaC28H30Cl2F3N5O4
Molecular Weight628.48 g/mol
Exact Mass627.16
IUPAC Nameethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl2F3N5O4/c1-3-38-22(23(25(39)42-4-2)24(35-27(38)41)20-10-7-18(29)15-21(20)30)16-36-11-13-37(14-12-36)26(40)34-19-8-5-17(6-9-19)28(31,32)33/h5-10,15,24H,3-4,11-14,16H2,1-2H3,(H,34,40)(H,35,41)/t24-/m1/s1
InChIKeyXAAANDSSCIAOOF-XMMPIXPASA-N
XLogP5.77
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.48
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98442890) is ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XAAANDSSCIAOOF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30Cl2F3N5O4/c1-3-38-22(23(25(39)42-4-2)24(35-27(38)41)20-10-7-18(29)15-21(20)30)16-36-11-13-37(14-12-36)26(40)34-19-8-5-17(6-9-19)28(31,32)33/h5-10,15,24H,3-4,11-14,16H2,1-2H3,(H,34,40)(H,35,41)/t24-/m1/s1.
What are the key properties of ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 628.48 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-4-[[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98442890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).