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

C33H48F2N6O6 — CID 58355104

IUPACtert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C33H48F2N6O6/c1-22(2)19-40(25-17-23(30(42)38-12-15-46-16-13-38)20-39(21-25)32(44)47-33(3,4)5)31(43)29-28(9-7-8-14-45-6)41(37-36-29)24-10-11-26(34)27(35)18-24/h10-11,18,22-23,25H,7-9,12-17,19-21H2,1-6H3/t23-,25+/m1/s1
InChIKeyBVUAFHYDMZPINW-NOZRDPDXSA-N
MW662.78 g/mol
LogP4.10
Rot. Bonds11

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

tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 58355104) has the molecular formula C33H48F2N6O6 and a molecular weight of 662.78 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID58355104
Molecular FormulaC33H48F2N6O6
Molecular Weight662.78 g/mol
Exact Mass662.36
IUPAC Nametert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C33H48F2N6O6/c1-22(2)19-40(25-17-23(30(42)38-12-15-46-16-13-38)20-39(21-25)32(44)47-33(3,4)5)31(43)29-28(9-7-8-14-45-6)41(37-36-29)24-10-11-26(34)27(35)18-24/h10-11,18,22-23,25H,7-9,12-17,19-21H2,1-6H3/t23-,25+/m1/s1
InChIKeyBVUAFHYDMZPINW-NOZRDPDXSA-N
XLogP4.10
TPSA119.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 58355104) is tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is BVUAFHYDMZPINW-NOZRDPDXSA-N. The full InChI is InChI=1S/C33H48F2N6O6/c1-22(2)19-40(25-17-23(30(42)38-12-15-46-16-13-38)20-39(21-25)32(44)47-33(3,4)5)31(43)29-28(9-7-8-14-45-6)41(37-36-29)24-10-11-26(34)27(35)18-24/h10-11,18,22-23,25H,7-9,12-17,19-21H2,1-6H3/t23-,25+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 662.78 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[1-(3,4-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 58355104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).