ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C26H23F3N2O3 — CID 59536309

IUPACethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N2O3/c1-2-34-24(32)19-9-13-21(14-10-19)30-25(33)31-16-15-17-5-3-4-6-22(17)23(31)18-7-11-20(12-8-18)26(27,28)29/h3-14,23H,2,15-16H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyYKGWNQSDLOKAAO-HSZRJFAPSA-N
MW468.48 g/mol
LogP6.06
Rot. Bonds4

About ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 59536309) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID59536309
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Nameethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N2O3/c1-2-34-24(32)19-9-13-21(14-10-19)30-25(33)31-16-15-17-5-3-4-6-22(17)23(31)18-7-11-20(12-8-18)26(27,28)29/h3-14,23H,2,15-16H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyYKGWNQSDLOKAAO-HSZRJFAPSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)amino]benzoate
CID 970289
Ethyl 4-(piperidine-1-carbonylamino)benzoate
CID 2930438
Ethyl 4-{[(4-benzyl-1-piperazinyl)carbonyl]amino}benzoate
CID 3726372
Ethyl 4-(3-benzylureido)benzoate
CID 6457861
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
Methyl 4-(isoindoline-2-carboxamido)benzoate
CID 68748359
Methyl 2-(4-(2-(trifluoromethyl)phenyl)piperidine-1-carboxamido)benzoate
CID 72195909
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate
CID 1106361
Ethyl 4-{[(4-cyclohexyl-1-piperazinyl)carbonyl]amino}benzoate
CID 1246768
Ethyl 4-({[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2210882
Ethyl 4-({[4-(2-phenylethyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2971346
Methyl 4-({4-[(1,2,3,4-tetrahydroisoquinolin-2-YL)methyl]piperidine-1-carbonyl}amino)benzoate
CID 16020948

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 59536309) is ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is YKGWNQSDLOKAAO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-2-34-24(32)19-9-13-21(14-10-19)30-25(33)31-16-15-17-5-3-4-6-22(17)23(31)18-7-11-20(12-8-18)26(27,28)29/h3-14,23H,2,15-16H2,1H3,(H,30,33)/t23-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 468.48 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 59536309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).