methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate

C29H29ClF3N5O3 — CID 162385587

IUPACmethyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate
SMILES[H]/N=C(\c1ccc(Cl)cc1)[C@@H](CNc1nc(C(F)(F)F)ncc1C(=O)NC(C(=O)OC)C1=CCCC=C1)C(=C)/C=C\C
InChIInChI=1S/C29H29ClF3N5O3/c1-4-8-17(2)21(23(34)18-11-13-20(30)14-12-18)15-35-25-22(16-36-28(38-25)29(31,32)33)26(39)37-24(27(40)41-3)19-9-6-5-7-10-19/h4,6,8-14,16,21,24,34H,2,5,7,15H2,1,3H3,(H,37,39)(H,35,36,38)/b8-4-,34-23+/t21-,24?/m0/s1
InChIKeyPPWSPPZATANYFU-BDRLZQKKSA-N
MW588.03 g/mol
LogP5.93
Rot. Bonds11

About methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate

methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate (PubChem CID 162385587) has the molecular formula C29H29ClF3N5O3 and a molecular weight of 588.03 g/mol. Its IUPAC name is methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate
PubChem CID162385587
Molecular FormulaC29H29ClF3N5O3
Molecular Weight588.03 g/mol
Exact Mass587.19
IUPAC Namemethyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate
SMILES[H]/N=C(\c1ccc(Cl)cc1)[C@@H](CNc1nc(C(F)(F)F)ncc1C(=O)NC(C(=O)OC)C1=CCCC=C1)C(=C)/C=C\C
InChIInChI=1S/C29H29ClF3N5O3/c1-4-8-17(2)21(23(34)18-11-13-20(30)14-12-18)15-35-25-22(16-36-28(38-25)29(31,32)33)26(39)37-24(27(40)41-3)19-9-6-5-7-10-19/h4,6,8-14,16,21,24,34H,2,5,7,15H2,1,3H3,(H,37,39)(H,35,36,38)/b8-4-,34-23+/t21-,24?/m0/s1
InChIKeyPPWSPPZATANYFU-BDRLZQKKSA-N
XLogP5.93
TPSA117.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.03
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate with MolForge

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Related Compounds

methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate
CID 162385527
N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 162385509
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide
CID 162385524
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
CID 162385606
methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162385658
N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
CID 162385557
4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176931300
methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate
CID 139536253
[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate
CID 129172275
[[6-[(4-chlorobenzoyl)oxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-chlorobenzoate
CID 123482367
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate?
The IUPAC name of methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate (CID 162385587) is methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate.
What is the SMILES notation for methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate?
The canonical SMILES for methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate is [H]/N=C(\c1ccc(Cl)cc1)[C@@H](CNc1nc(C(F)(F)F)ncc1C(=O)NC(C(=O)OC)C1=CCCC=C1)C(=C)/C=C\C.
What is the InChIKey of methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate?
The InChIKey is PPWSPPZATANYFU-BDRLZQKKSA-N. The full InChI is InChI=1S/C29H29ClF3N5O3/c1-4-8-17(2)21(23(34)18-11-13-20(30)14-12-18)15-35-25-22(16-36-28(38-25)29(31,32)33)26(39)37-24(27(40)41-3)19-9-6-5-7-10-19/h4,6,8-14,16,21,24,34H,2,5,7,15H2,1,3H3,(H,37,39)(H,35,36,38)/b8-4-,34-23+/t21-,24?/m0/s1.
What are the key properties of methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate?
methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate has a molecular weight of 588.03 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate is sourced from PubChem (CID 162385587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).