tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate

C38H46F2N2O6 — CID 59375278

IUPACtert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C38H46F2N2O6/c1-37(2,3)48-36(44)41-24-33(34(38(39,40)25-41)29-14-9-13-28(21-29)27-11-7-6-8-12-27)35(43)42(30-15-16-30)23-26-19-31(46-5)22-32(20-26)47-18-10-17-45-4/h6-9,11-14,19-22,30,33-34H,10,15-18,23-25H2,1-5H3/t33-,34+/m0/s1
InChIKeyJLDMLXKPPNNQRJ-SZAHLOSFSA-N
MW664.79 g/mol
LogP7.55
Rot. Bonds12

About tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate

tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 59375278) has the molecular formula C38H46F2N2O6 and a molecular weight of 664.79 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate
PubChem CID59375278
Molecular FormulaC38H46F2N2O6
Molecular Weight664.79 g/mol
Exact Mass664.33
IUPAC Nametert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C38H46F2N2O6/c1-37(2,3)48-36(44)41-24-33(34(38(39,40)25-41)29-14-9-13-28(21-29)27-11-7-6-8-12-27)35(43)42(30-15-16-30)23-26-19-31(46-5)22-32(20-26)47-18-10-17-45-4/h6-9,11-14,19-22,30,33-34H,10,15-18,23-25H2,1-5H3/t33-,34+/m0/s1
InChIKeyJLDMLXKPPNNQRJ-SZAHLOSFSA-N
XLogP7.55
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate (CID 59375278) is tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate is COCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1.
What is the InChIKey of tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate?
The InChIKey is JLDMLXKPPNNQRJ-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H46F2N2O6/c1-37(2,3)48-36(44)41-24-33(34(38(39,40)25-41)29-14-9-13-28(21-29)27-11-7-6-8-12-27)35(43)42(30-15-16-30)23-26-19-31(46-5)22-32(20-26)47-18-10-17-45-4/h6-9,11-14,19-22,30,33-34H,10,15-18,23-25H2,1-5H3/t33-,34+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate?
tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 664.79 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-3,3-difluoro-4-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 59375278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).