(2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid

C29H26ClF3N4O4 — CID 59370365

IUPAC(2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCN1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H26ClF3N4O4/c1-36(23-6-2-3-8-25(23)41-13-5-12-37-11-4-7-24(37)28(39)40)27(38)18-9-10-22(30)20(14-18)21-17-35-26(29(31,32)33)15-19(21)16-34/h2-3,6,8-10,14-15,17,24H,4-5,7,11-13H2,1H3,(H,39,40)/t24-/m0/s1
InChIKeyZSNFIDXUXUUIKM-DEOSSOPVSA-N
MW587.00 g/mol
LogP5.89
Rot. Bonds9

About (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 59370365) has the molecular formula C29H26ClF3N4O4 and a molecular weight of 587.00 g/mol. Its IUPAC name is (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid
PubChem CID59370365
Molecular FormulaC29H26ClF3N4O4
Molecular Weight587.00 g/mol
Exact Mass586.16
IUPAC Name(2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCN1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H26ClF3N4O4/c1-36(23-6-2-3-8-25(23)41-13-5-12-37-11-4-7-24(37)28(39)40)27(38)18-9-10-22(30)20(14-18)21-17-35-26(29(31,32)33)15-19(21)16-34/h2-3,6,8-10,14-15,17,24H,4-5,7,11-13H2,1H3,(H,39,40)/t24-/m0/s1
InChIKeyZSNFIDXUXUUIKM-DEOSSOPVSA-N
XLogP5.89
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid (CID 59370365) is (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZSNFIDXUXUUIKM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26ClF3N4O4/c1-36(23-6-2-3-8-25(23)41-13-5-12-37-11-4-7-24(37)28(39)40)27(38)18-9-10-22(30)20(14-18)21-17-35-26(29(31,32)33)15-19(21)16-34/h2-3,6,8-10,14-15,17,24H,4-5,7,11-13H2,1H3,(H,39,40)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 587.00 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59370365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).