tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen

C28H40FN3O4 — CID 159475923

IUPACtert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
SMILESCC(C)COc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)cc1.[H][H]
InChIInChI=1S/C28H38FN3O4.H2/c1-19(2)18-35-23-11-8-20(9-12-23)26(33)30(6)21-10-13-25(24(29)16-21)32-15-14-22(17-32)31(7)27(34)36-28(3,4)5;/h8-13,16,19,22H,14-15,17-18H2,1-7H3;1H
InChIKeyLWJNTZXZYRRASX-UHFFFAOYSA-N
MW501.64 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen

tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen (PubChem CID 159475923) has the molecular formula C28H40FN3O4 and a molecular weight of 501.64 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
PubChem CID159475923
Molecular FormulaC28H40FN3O4
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Nametert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
SMILESCC(C)COc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)cc1.[H][H]
InChIInChI=1S/C28H38FN3O4.H2/c1-19(2)18-35-23-11-8-20(9-12-23)26(33)30(6)21-10-13-25(24(29)16-21)32-15-14-22(17-32)31(7)27(34)36-28(3,4)5;/h8-13,16,19,22H,14-15,17-18H2,1-7H3;1H
InChIKeyLWJNTZXZYRRASX-UHFFFAOYSA-N
XLogP5.83
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen (CID 159475923) is tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen is CC(C)COc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)cc1.[H][H].
What is the InChIKey of tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
The InChIKey is LWJNTZXZYRRASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O4.H2/c1-19(2)18-35-23-11-8-20(9-12-23)26(33)30(6)21-10-13-25(24(29)16-21)32-15-14-22(17-32)31(7)27(34)36-28(3,4)5;/h8-13,16,19,22H,14-15,17-18H2,1-7H3;1H.
What are the key properties of tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen has a molecular weight of 501.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen is sourced from PubChem (CID 159475923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).