[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone

C29H26ClF3N4O2 — CID 58990099

IUPAC[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3c3cccc(Cl)c3)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C29H26ClF3N4O2/c1-28(34,17-18-7-3-2-4-8-18)27-36-35-25(39-27)20-13-21(15-22(14-20)29(31,32)33)26(38)37-12-6-11-24(37)19-9-5-10-23(30)16-19/h2-5,7-10,13-16,24H,6,11-12,17,34H2,1H3/t24?,28-/m1/s1
InChIKeyUTFICVBSJFOQSH-ITCMONMYSA-N
MW555.00 g/mol
LogP6.80
Rot. Bonds6

About [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone

[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 58990099) has the molecular formula C29H26ClF3N4O2 and a molecular weight of 555.00 g/mol. Its IUPAC name is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
PubChem CID58990099
Molecular FormulaC29H26ClF3N4O2
Molecular Weight555.00 g/mol
Exact Mass554.17
IUPAC Name[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3c3cccc(Cl)c3)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C29H26ClF3N4O2/c1-28(34,17-18-7-3-2-4-8-18)27-36-35-25(39-27)20-13-21(15-22(14-20)29(31,32)33)26(38)37-12-6-11-24(37)19-9-5-10-23(30)16-19/h2-5,7-10,13-16,24H,6,11-12,17,34H2,1H3/t24?,28-/m1/s1
InChIKeyUTFICVBSJFOQSH-ITCMONMYSA-N
XLogP6.80
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone (CID 58990099) is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone is C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3c3cccc(Cl)c3)cc(C(F)(F)F)c2)o1.
What is the InChIKey of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is UTFICVBSJFOQSH-ITCMONMYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2/c1-28(34,17-18-7-3-2-4-8-18)27-36-35-25(39-27)20-13-21(15-22(14-20)29(31,32)33)26(38)37-12-6-11-24(37)19-9-5-10-23(30)16-19/h2-5,7-10,13-16,24H,6,11-12,17,34H2,1H3/t24?,28-/m1/s1.
What are the key properties of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?
[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 555.00 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)phenyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58990099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).