3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate

C38H46F3N3O6 — CID 134577437

IUPAC3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate
SMILESCCN(CCCOC(=O)c1ccccc1)c1c(C)cc(C[C@@H](C)N(CCOc2ccccc2OCC(F)(F)F)C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C38H46F3N3O6/c1-7-43(18-13-20-48-35(45)30-14-9-8-10-15-30)34-27(2)22-29(24-31(34)25-42)23-28(3)44(36(46)50-37(4,5)6)19-21-47-32-16-11-12-17-33(32)49-26-38(39,40)41/h8-12,14-17,22,24,28H,7,13,18-21,23,26H2,1-6H3/t28-/m1/s1
InChIKeyMUGODQRNOBBOQP-MUUNZHRXSA-N
MW697.80 g/mol
LogP8.13
Rot. Bonds16

About 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate

3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate (PubChem CID 134577437) has the molecular formula C38H46F3N3O6 and a molecular weight of 697.80 g/mol. Its IUPAC name is 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate.

Molecular Properties

Compound Name3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate
PubChem CID134577437
Molecular FormulaC38H46F3N3O6
Molecular Weight697.80 g/mol
Exact Mass697.33
IUPAC Name3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate
SMILESCCN(CCCOC(=O)c1ccccc1)c1c(C)cc(C[C@@H](C)N(CCOc2ccccc2OCC(F)(F)F)C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C38H46F3N3O6/c1-7-43(18-13-20-48-35(45)30-14-9-8-10-15-30)34-27(2)22-29(24-31(34)25-42)23-28(3)44(36(46)50-37(4,5)6)19-21-47-32-16-11-12-17-33(32)49-26-38(39,40)41/h8-12,14-17,22,24,28H,7,13,18-21,23,26H2,1-6H3/t28-/m1/s1
InChIKeyMUGODQRNOBBOQP-MUUNZHRXSA-N
XLogP8.13
TPSA101.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
CID 132555772
methyl 4-[7-carbamoyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydroindol-1-yl]butanoate
CID 54410965
tert-butyl N-[2-(2-hydroxyphenoxy)ethyl]-N-[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 11340591
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 18360864
1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
CID 141228118
1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
CID 54280377
2-[2-(N-ethyl-3-methylanilino)ethoxy]benzonitrile
CID 61076936
3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate
CID 123413528
(1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate
CID 166785831
6-methylhept-4-ynyl benzoate
CID 123596224

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate?
The IUPAC name of 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate (CID 134577437) is 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate.
What is the SMILES notation for 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate?
The canonical SMILES for 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate is CCN(CCCOC(=O)c1ccccc1)c1c(C)cc(C[C@@H](C)N(CCOc2ccccc2OCC(F)(F)F)C(=O)OC(C)(C)C)cc1C#N.
What is the InChIKey of 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate?
The InChIKey is MUGODQRNOBBOQP-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H46F3N3O6/c1-7-43(18-13-20-48-35(45)30-14-9-8-10-15-30)34-27(2)22-29(24-31(34)25-42)23-28(3)44(36(46)50-37(4,5)6)19-21-47-32-16-11-12-17-33(32)49-26-38(39,40)41/h8-12,14-17,22,24,28H,7,13,18-21,23,26H2,1-6H3/t28-/m1/s1.
What are the key properties of 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate?
3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate has a molecular weight of 697.80 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-N-ethyl-6-methyl-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]anilino]propyl benzoate is sourced from PubChem (CID 134577437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).