ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C38H36F3NO4 — CID 59150768

About ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 59150768) has the molecular formula C38H36F3NO4 and a molecular weight of 627.70 g/mol. Its IUPAC name is ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
• PubChem CID: 59150768
• Molecular Formula: C38H36F3NO4
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.26
• IUPAC Name: ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
• SMILES: CCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)N(C)CCCC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21
• InChI: InChI=1S/C38H36F3NO4/c1-3-46-36(45)37(27-12-5-4-6-13-27)24-23-32(30-15-9-10-17-33(30)37)35(44)42(2)25-11-18-34(43)31-16-8-7-14-29(31)26-19-21-28(22-20-26)38(39,40)41/h4-10,12-17,19-22,32H,3,11,18,23-25H2,1-2H3/t32-,37-/m0/s1
• InChIKey: NAUIUQDXOVDMSY-OCZFFWILSA-N
• XLogP: 8.22
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

The IUPAC name of ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 59150768) is ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)N(C)CCCC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21.

What is the InChIKey of ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

The InChIKey is NAUIUQDXOVDMSY-OCZFFWILSA-N. The full InChI is InChI=1S/C38H36F3NO4/c1-3-46-36(45)37(27-12-5-4-6-13-27)24-23-32(30-15-9-10-17-33(30)37)35(44)42(2)25-11-18-34(43)31-16-8-7-14-29(31)26-19-21-28(22-20-26)38(39,40)41/h4-10,12-17,19-22,32H,3,11,18,23-25H2,1-2H3/t32-,37-/m0/s1.

What are the key properties of ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 627.70 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 59150768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).