prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate

C40H37F3N2O4 — CID 58025507

IUPACprop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C40H37F3N2O4/c1-2-26-49-38(48)39(28-10-4-3-5-11-28)23-20-34(32-13-8-9-15-35(32)39)37(47)45-24-21-30(22-25-45)44-36(46)33-14-7-6-12-31(33)27-16-18-29(19-17-27)40(41,42)43/h2-19,30,34H,1,20-26H2,(H,44,46)/t34-,39+/m1/s1
InChIKeyJHKKYVQTBOIASF-BYHBGFKFSA-N
MW666.74 g/mol
LogP7.69
Rot. Bonds8

About prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate

prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 58025507) has the molecular formula C40H37F3N2O4 and a molecular weight of 666.74 g/mol. Its IUPAC name is prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID58025507
Molecular FormulaC40H37F3N2O4
Molecular Weight666.74 g/mol
Exact Mass666.27
IUPAC Nameprop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIInChI=1S/C40H37F3N2O4/c1-2-26-49-38(48)39(28-10-4-3-5-11-28)23-20-34(32-13-8-9-15-35(32)39)37(47)45-24-21-30(22-25-45)44-36(46)33-14-7-6-12-31(33)27-16-18-29(19-17-27)40(41,42)43/h2-19,30,34H,1,20-26H2,(H,44,46)/t34-,39+/m1/s1
InChIKeyJHKKYVQTBOIASF-BYHBGFKFSA-N
XLogP7.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 58025507) is prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is C=CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21.
What is the InChIKey of prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is JHKKYVQTBOIASF-BYHBGFKFSA-N. The full InChI is InChI=1S/C40H37F3N2O4/c1-2-26-49-38(48)39(28-10-4-3-5-11-28)23-20-34(32-13-8-9-15-35(32)39)37(47)45-24-21-30(22-25-45)44-36(46)33-14-7-6-12-31(33)27-16-18-29(19-17-27)40(41,42)43/h2-19,30,34H,1,20-26H2,(H,44,46)/t34-,39+/m1/s1.
What are the key properties of prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 666.74 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 58025507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).