(2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide

C26H38F3N3O4 — CID 11191512

IUPAC(2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide
SMILESCCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIInChI=1S/C26H38F3N3O4/c1-2-5-22(18-30-21-8-10-23(11-9-21)36-26(27,28)29)31-25(34)20(16-19-6-3-4-7-19)17-24(33)32-12-14-35-15-13-32/h8-11,19-20,22,30H,2-7,12-18H2,1H3,(H,31,34)/t20-,22+/m1/s1
InChIKeyUVFDJIMGWCMLGE-IRLDBZIGSA-N
MW513.60 g/mol
LogP4.73
Rot. Bonds12

About (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide

(2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide (PubChem CID 11191512) has the molecular formula C26H38F3N3O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide
PubChem CID11191512
Molecular FormulaC26H38F3N3O4
Molecular Weight513.60 g/mol
Exact Mass513.28
IUPAC Name(2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide
SMILESCCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIInChI=1S/C26H38F3N3O4/c1-2-5-22(18-30-21-8-10-23(11-9-21)36-26(27,28)29)31-25(34)20(16-19-6-3-4-7-19)17-24(33)32-12-14-35-15-13-32/h8-11,19-20,22,30H,2-7,12-18H2,1H3,(H,31,34)/t20-,22+/m1/s1
InChIKeyUVFDJIMGWCMLGE-IRLDBZIGSA-N
XLogP4.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.73
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-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide (CID 11191512) is (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide is CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
The InChIKey is UVFDJIMGWCMLGE-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H38F3N3O4/c1-2-5-22(18-30-21-8-10-23(11-9-21)36-26(27,28)29)31-25(34)20(16-19-6-3-4-7-19)17-24(33)32-12-14-35-15-13-32/h8-11,19-20,22,30H,2-7,12-18H2,1H3,(H,31,34)/t20-,22+/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
(2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide has a molecular weight of 513.60 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide is sourced from PubChem (CID 11191512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).