tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate

C37H39Cl3F2N2O5 — CID 66593753

IUPACtert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@@H]1C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(OCCOc3c(F)ccc(F)c3Cl)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H39Cl3F2N2O5/c1-5-30-31(35(45)44(24-11-12-24)21-23-7-6-8-27(38)32(23)39)26(17-18-43(30)36(46)49-37(2,3)4)22-9-13-25(14-10-22)47-19-20-48-34-29(42)16-15-28(41)33(34)40/h6-10,13-16,24,30H,5,11-12,17-21H2,1-4H3/t30-/m1/s1
InChIKeyGHOMIRFMXAZDDR-SSEXGKCCSA-N
MW736.08 g/mol
LogP9.75
Rot. Bonds11

About tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66593753) has the molecular formula C37H39Cl3F2N2O5 and a molecular weight of 736.08 g/mol. Its IUPAC name is tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID66593753
Molecular FormulaC37H39Cl3F2N2O5
Molecular Weight736.08 g/mol
Exact Mass734.19
IUPAC Nametert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@@H]1C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(OCCOc3c(F)ccc(F)c3Cl)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H39Cl3F2N2O5/c1-5-30-31(35(45)44(24-11-12-24)21-23-7-6-8-27(38)32(23)39)26(17-18-43(30)36(46)49-37(2,3)4)22-9-13-25(14-10-22)47-19-20-48-34-29(42)16-15-28(41)33(34)40/h6-10,13-16,24,30H,5,11-12,17-21H2,1-4H3/t30-/m1/s1
InChIKeyGHOMIRFMXAZDDR-SSEXGKCCSA-N
XLogP9.75
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.08
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66593753) is tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC[C@@H]1C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2ccc(OCCOc3c(F)ccc(F)c3Cl)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GHOMIRFMXAZDDR-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H39Cl3F2N2O5/c1-5-30-31(35(45)44(24-11-12-24)21-23-7-6-8-27(38)32(23)39)26(17-18-43(30)36(46)49-37(2,3)4)22-9-13-25(14-10-22)47-19-20-48-34-29(42)16-15-28(41)33(34)40/h6-10,13-16,24,30H,5,11-12,17-21H2,1-4H3/t30-/m1/s1.
What are the key properties of tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 736.08 g/mol, XLogP of 9.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-4-[4-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-6-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66593753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).