methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate

C37H38ClF3N6O3 — CID 162385527

IUPACmethyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(NCc2ccc(C(F)(F)F)cc2)ncc1C(=O)NC(C(=O)OC)C1CCCCC1)c1ccccc1
InChIInChI=1S/C37H38ClF3N6O3/c1-50-35(49)32(26-10-6-3-7-11-26)46-34(48)30-22-45-36(44-20-23-12-16-27(17-13-23)37(39,40)41)47-33(30)43-21-29(24-8-4-2-5-9-24)31(42)25-14-18-28(38)19-15-25/h2,4-5,8-9,12-19,22,26,29,32,42H,3,6-7,10-11,20-21H2,1H3,(H,46,48)(H2,43,44,45,47)/b42-31+
InChIKeyCTGGXBLDKAHHBS-FEMONOMJSA-N
MW707.20 g/mol
LogP7.88
Rot. Bonds13

About methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate

methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate (PubChem CID 162385527) has the molecular formula C37H38ClF3N6O3 and a molecular weight of 707.20 g/mol. Its IUPAC name is methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate
PubChem CID162385527
Molecular FormulaC37H38ClF3N6O3
Molecular Weight707.20 g/mol
Exact Mass706.26
IUPAC Namemethyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(NCc2ccc(C(F)(F)F)cc2)ncc1C(=O)NC(C(=O)OC)C1CCCCC1)c1ccccc1
InChIInChI=1S/C37H38ClF3N6O3/c1-50-35(49)32(26-10-6-3-7-11-26)46-34(48)30-22-45-36(44-20-23-12-16-27(17-13-23)37(39,40)41)47-33(30)43-21-29(24-8-4-2-5-9-24)31(42)25-14-18-28(38)19-15-25/h2,4-5,8-9,12-19,22,26,29,32,42H,3,6-7,10-11,20-21H2,1H3,(H,46,48)(H2,43,44,45,47)/b42-31+
InChIKeyCTGGXBLDKAHHBS-FEMONOMJSA-N
XLogP7.88
TPSA129.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.20
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate?
The IUPAC name of methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate (CID 162385527) is methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate.
What is the SMILES notation for methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate?
The canonical SMILES for methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate is [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(NCc2ccc(C(F)(F)F)cc2)ncc1C(=O)NC(C(=O)OC)C1CCCCC1)c1ccccc1.
What is the InChIKey of methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate?
The InChIKey is CTGGXBLDKAHHBS-FEMONOMJSA-N. The full InChI is InChI=1S/C37H38ClF3N6O3/c1-50-35(49)32(26-10-6-3-7-11-26)46-34(48)30-22-45-36(44-20-23-12-16-27(17-13-23)37(39,40)41)47-33(30)43-21-29(24-8-4-2-5-9-24)31(42)25-14-18-28(38)19-15-25/h2,4-5,8-9,12-19,22,26,29,32,42H,3,6-7,10-11,20-21H2,1H3,(H,46,48)(H2,43,44,45,47)/b42-31+.
What are the key properties of methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate?
methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate has a molecular weight of 707.20 g/mol, XLogP of 7.88, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate is sourced from PubChem (CID 162385527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).