tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate

C29H41F2N5O5 — CID 58355101

IUPACtert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C=O)CN(C(=O)OC(C)(C)C)C2)nnn1-c1cccc(F)c1F
InChIInChI=1S/C29H41F2N5O5/c1-19(2)15-35(21-14-20(18-37)16-34(17-21)28(39)41-29(3,4)5)27(38)26-24(11-7-8-13-40-6)36(33-32-26)23-12-9-10-22(30)25(23)31/h9-10,12,18-21H,7-8,11,13-17H2,1-6H3/t20-,21+/m1/s1
InChIKeyLEHKIJHSGSIGAO-RTWAWAEBSA-N
MW577.67 g/mol
LogP4.44
Rot. Bonds11

About tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate (PubChem CID 58355101) has the molecular formula C29H41F2N5O5 and a molecular weight of 577.67 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate
PubChem CID58355101
Molecular FormulaC29H41F2N5O5
Molecular Weight577.67 g/mol
Exact Mass577.31
IUPAC Nametert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C=O)CN(C(=O)OC(C)(C)C)C2)nnn1-c1cccc(F)c1F
InChIInChI=1S/C29H41F2N5O5/c1-19(2)15-35(21-14-20(18-37)16-34(17-21)28(39)41-29(3,4)5)27(38)26-24(11-7-8-13-40-6)36(33-32-26)23-12-9-10-22(30)25(23)31/h9-10,12,18-21H,7-8,11,13-17H2,1-6H3/t20-,21+/m1/s1
InChIKeyLEHKIJHSGSIGAO-RTWAWAEBSA-N
XLogP4.44
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate (CID 58355101) is tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C=O)CN(C(=O)OC(C)(C)C)C2)nnn1-c1cccc(F)c1F.
What is the InChIKey of tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate?
The InChIKey is LEHKIJHSGSIGAO-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H41F2N5O5/c1-19(2)15-35(21-14-20(18-37)16-34(17-21)28(39)41-29(3,4)5)27(38)26-24(11-7-8-13-40-6)36(33-32-26)23-12-9-10-22(30)25(23)31/h9-10,12,18-21H,7-8,11,13-17H2,1-6H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate has a molecular weight of 577.67 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-formylpiperidine-1-carboxylate is sourced from PubChem (CID 58355101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).