(3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide

C30H30FN3O2 — CID 153313954

IUPAC(3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide
SMILESCc1noc(C)c1-c1ccc([C@@H]2CN(C(=O)NCc3ccccc3)C[C@]2(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN3O2/c1-20-28(21(2)36-33-20)24-11-9-23(10-12-24)27-18-34(29(35)32-17-22-7-5-4-6-8-22)19-30(27,3)25-13-15-26(31)16-14-25/h4-16,27H,17-19H2,1-3H3,(H,32,35)/t27-,30+/m0/s1
InChIKeyAFOVLHFLRDIJMY-BHBYDHKZSA-N
MW483.59 g/mol
LogP6.36
Rot. Bonds5

About (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide

(3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide (PubChem CID 153313954) has the molecular formula C30H30FN3O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide
PubChem CID153313954
Molecular FormulaC30H30FN3O2
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name(3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide
SMILESCc1noc(C)c1-c1ccc([C@@H]2CN(C(=O)NCc3ccccc3)C[C@]2(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN3O2/c1-20-28(21(2)36-33-20)24-11-9-23(10-12-24)27-18-34(29(35)32-17-22-7-5-4-6-8-22)19-30(27,3)25-13-15-26(31)16-14-25/h4-16,27H,17-19H2,1-3H3,(H,32,35)/t27-,30+/m0/s1
InChIKeyAFOVLHFLRDIJMY-BHBYDHKZSA-N
XLogP6.36
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide (CID 153313954) is (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide is Cc1noc(C)c1-c1ccc([C@@H]2CN(C(=O)NCc3ccccc3)C[C@]2(C)c2ccc(F)cc2)cc1.
What is the InChIKey of (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide?
The InChIKey is AFOVLHFLRDIJMY-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H30FN3O2/c1-20-28(21(2)36-33-20)24-11-9-23(10-12-24)27-18-34(29(35)32-17-22-7-5-4-6-8-22)19-30(27,3)25-13-15-26(31)16-14-25/h4-16,27H,17-19H2,1-3H3,(H,32,35)/t27-,30+/m0/s1.
What are the key properties of (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide?
(3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 153313954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).