ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C38H37F3N2O4 — CID 59150760

IUPACethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N(C)CCCNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C38H37F3N2O4/c1-3-47-36(46)37(27-12-5-4-6-13-27)23-22-32(30-15-9-10-17-33(30)37)35(45)43(2)25-11-24-42-34(44)31-16-8-7-14-29(31)26-18-20-28(21-19-26)38(39,40)41/h4-10,12-21,32H,3,11,22-25H2,1-2H3,(H,42,44)/t32-,37+/m1/s1
InChIKeyRAVPMCJNRSQDQI-JJQXXVEZSA-N
MW642.72 g/mol
LogP7.38
Rot. Bonds10

About ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 59150760) has the molecular formula C38H37F3N2O4 and a molecular weight of 642.72 g/mol. Its IUPAC name is ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID59150760
Molecular FormulaC38H37F3N2O4
Molecular Weight642.72 g/mol
Exact Mass642.27
IUPAC Nameethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N(C)CCCNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C38H37F3N2O4/c1-3-47-36(46)37(27-12-5-4-6-13-27)23-22-32(30-15-9-10-17-33(30)37)35(45)43(2)25-11-24-42-34(44)31-16-8-7-14-29(31)26-18-20-28(21-19-26)38(39,40)41/h4-10,12-21,32H,3,11,22-25H2,1-2H3,(H,42,44)/t32-,37+/m1/s1
InChIKeyRAVPMCJNRSQDQI-JJQXXVEZSA-N
XLogP7.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 59150760) is ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N(C)CCCNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is RAVPMCJNRSQDQI-JJQXXVEZSA-N. The full InChI is InChI=1S/C38H37F3N2O4/c1-3-47-36(46)37(27-12-5-4-6-13-27)23-22-32(30-15-9-10-17-33(30)37)35(45)43(2)25-11-24-42-34(44)31-16-8-7-14-29(31)26-18-20-28(21-19-26)38(39,40)41/h4-10,12-21,32H,3,11,22-25H2,1-2H3,(H,42,44)/t32-,37+/m1/s1.
What are the key properties of ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 642.72 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 59150760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).