tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

C38H47FN2O6 — CID 58483810

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c(F)c(OC)c1
InChIInChI=1S/C38H47FN2O6/c1-38(2,3)47-37(43)40-18-17-32(28-14-9-13-27(21-28)26-11-7-6-8-12-26)33(25-40)36(42)41(30-15-16-30)24-29-22-31(46-20-10-19-44-4)23-34(45-5)35(29)39/h6-9,11-14,21-23,30,32-33H,10,15-20,24-25H2,1-5H3/t32-,33+/m1/s1
InChIKeyOLMLGRRRPRQNGB-SAIUNTKASA-N
MW646.80 g/mol
LogP7.45
Rot. Bonds12

About tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 58483810) has the molecular formula C38H47FN2O6 and a molecular weight of 646.80 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
PubChem CID58483810
Molecular FormulaC38H47FN2O6
Molecular Weight646.80 g/mol
Exact Mass646.34
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c(F)c(OC)c1
InChIInChI=1S/C38H47FN2O6/c1-38(2,3)47-37(43)40-18-17-32(28-14-9-13-27(21-28)26-11-7-6-8-12-26)33(25-40)36(42)41(30-15-16-30)24-29-22-31(46-20-10-19-44-4)23-34(45-5)35(29)39/h6-9,11-14,21-23,30,32-33H,10,15-20,24-25H2,1-5H3/t32-,33+/m1/s1
InChIKeyOLMLGRRRPRQNGB-SAIUNTKASA-N
XLogP7.45
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
CID 58006084
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate
CID 58005811
1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 58005525
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
CID 58005926
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-nitrophenyl)phenyl]piperidine-1-carboxylate
CID 58006033
2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid
CID 70951532
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate
CID 58005935
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate
CID 58005773
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
CID 58005888
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
CID 58006032
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate
CID 58483670
2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid
CID 58005600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (CID 58483810) is tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is COCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c(F)c(OC)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The InChIKey is OLMLGRRRPRQNGB-SAIUNTKASA-N. The full InChI is InChI=1S/C38H47FN2O6/c1-38(2,3)47-37(43)40-18-17-32(28-14-9-13-27(21-28)26-11-7-6-8-12-26)33(25-40)36(42)41(30-15-16-30)24-29-22-31(46-20-10-19-44-4)23-34(45-5)35(29)39/h6-9,11-14,21-23,30,32-33H,10,15-20,24-25H2,1-5H3/t32-,33+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 646.80 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58483810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).