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

C38H35F3N2O4 — CID 58025257

IUPACethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)N2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C38H35F3N2O4/c1-2-47-36(46)37(27-10-4-3-5-11-27)21-20-32(30-13-8-9-15-33(30)37)35(45)43-24-22-42(23-25-43)34(44)31-14-7-6-12-29(31)26-16-18-28(19-17-26)38(39,40)41/h3-19,32H,2,20-25H2,1H3/t32-,37-/m0/s1
InChIKeyFXVCXVQNRMPTMI-OCZFFWILSA-N
MW640.70 g/mol
LogP7.08
Rot. Bonds6

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

ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 58025257) has the molecular formula C38H35F3N2O4 and a molecular weight of 640.70 g/mol. Its IUPAC name is ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID58025257
Molecular FormulaC38H35F3N2O4
Molecular Weight640.70 g/mol
Exact Mass640.25
IUPAC Nameethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)N2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C38H35F3N2O4/c1-2-47-36(46)37(27-10-4-3-5-11-27)21-20-32(30-13-8-9-15-33(30)37)35(45)43-24-22-42(23-25-43)34(44)31-14-7-6-12-29(31)26-16-18-28(19-17-26)38(39,40)41/h3-19,32H,2,20-25H2,1H3/t32-,37-/m0/s1
InChIKeyFXVCXVQNRMPTMI-OCZFFWILSA-N
XLogP7.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 58025257) is ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)N2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21.
What is the InChIKey of ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is FXVCXVQNRMPTMI-OCZFFWILSA-N. The full InChI is InChI=1S/C38H35F3N2O4/c1-2-47-36(46)37(27-10-4-3-5-11-27)21-20-32(30-13-8-9-15-33(30)37)35(45)43-24-22-42(23-25-43)34(44)31-14-7-6-12-29(31)26-16-18-28(19-17-26)38(39,40)41/h3-19,32H,2,20-25H2,1H3/t32-,37-/m0/s1.
What are the key properties of ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 640.70 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 58025257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).