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

C39H37F3N2O4 — CID 58025383

IUPACethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(C)cc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C39H37F3N2O4/c1-3-48-37(47)38(28-9-5-4-6-10-28)20-19-32(30-11-7-8-12-34(30)38)36(46)44-23-21-43(22-24-44)35(45)31-18-13-26(2)25-33(31)27-14-16-29(17-15-27)39(40,41)42/h4-18,25,32H,3,19-24H2,1-2H3/t32-,38+/m1/s1
InChIKeyWSCMEASGJHYKKQ-VZWFPNHASA-N
MW654.73 g/mol
LogP7.39
Rot. Bonds6

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

ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 58025383) has the molecular formula C39H37F3N2O4 and a molecular weight of 654.73 g/mol. Its IUPAC name is ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID58025383
Molecular FormulaC39H37F3N2O4
Molecular Weight654.73 g/mol
Exact Mass654.27
IUPAC Nameethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(C)cc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C39H37F3N2O4/c1-3-48-37(47)38(28-9-5-4-6-10-28)20-19-32(30-11-7-8-12-34(30)38)36(46)44-23-21-43(22-24-44)35(45)31-18-13-26(2)25-33(31)27-14-16-29(17-15-27)39(40,41)42/h4-18,25,32H,3,19-24H2,1-2H3/t32-,38+/m1/s1
InChIKeyWSCMEASGJHYKKQ-VZWFPNHASA-N
XLogP7.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 58025383) is ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(C)cc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21.
What is the InChIKey of ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is WSCMEASGJHYKKQ-VZWFPNHASA-N. The full InChI is InChI=1S/C39H37F3N2O4/c1-3-48-37(47)38(28-9-5-4-6-10-28)20-19-32(30-11-7-8-12-34(30)38)36(46)44-23-21-43(22-24-44)35(45)31-18-13-26(2)25-33(31)27-14-16-29(17-15-27)39(40,41)42/h4-18,25,32H,3,19-24H2,1-2H3/t32-,38+/m1/s1.
What are the key properties of ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 654.73 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 58025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).