(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide

C32H42F3N3O4 — CID 11250282

IUPAC(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESO=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIInChI=1S/C32H42F3N3O4/c33-32(34,35)42-29-16-14-27(15-17-29)36-23-28(13-11-25-6-2-1-3-7-25)37-31(40)26(12-10-24-8-4-5-9-24)22-30(39)38-18-20-41-21-19-38/h1-3,6-7,14-17,24,26,28,36H,4-5,8-13,18-23H2,(H,37,40)/t26-,28+/m1/s1
InChIKeyUDGAOZLPEBAUEM-IAPPQJPRSA-N
MW589.70 g/mol
LogP5.95
Rot. Bonds14

About (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide

(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (PubChem CID 11250282) has the molecular formula C32H42F3N3O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
PubChem CID11250282
Molecular FormulaC32H42F3N3O4
Molecular Weight589.70 g/mol
Exact Mass589.31
IUPAC Name(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESO=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIInChI=1S/C32H42F3N3O4/c33-32(34,35)42-29-16-14-27(15-17-29)36-23-28(13-11-25-6-2-1-3-7-25)37-31(40)26(12-10-24-8-4-5-9-24)22-30(39)38-18-20-41-21-19-38/h1-3,6-7,14-17,24,26,28,36H,4-5,8-13,18-23H2,(H,37,40)/t26-,28+/m1/s1
InChIKeyUDGAOZLPEBAUEM-IAPPQJPRSA-N
XLogP5.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The IUPAC name of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (CID 11250282) is (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1.
What is the InChIKey of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The InChIKey is UDGAOZLPEBAUEM-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H42F3N3O4/c33-32(34,35)42-29-16-14-27(15-17-29)36-23-28(13-11-25-6-2-1-3-7-25)37-31(40)26(12-10-24-8-4-5-9-24)22-30(39)38-18-20-41-21-19-38/h1-3,6-7,14-17,24,26,28,36H,4-5,8-13,18-23H2,(H,37,40)/t26-,28+/m1/s1.
What are the key properties of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide has a molecular weight of 589.70 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is sourced from PubChem (CID 11250282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).