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

C26H38F3N3O4 — CID 11203065

IUPAC(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIInChI=1S/C26H38F3N3O4/c1-2-21(18-30-22-9-11-23(12-10-22)36-26(27,28)29)31-25(34)20(8-7-19-5-3-4-6-19)17-24(33)32-13-15-35-16-14-32/h9-12,19-21,30H,2-8,13-18H2,1H3,(H,31,34)/t20-,21+/m1/s1
InChIKeyIHERMNMIMQKETC-RTWAWAEBSA-N
MW513.60 g/mol
LogP4.73
Rot. Bonds12

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

(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (PubChem CID 11203065) has the molecular formula C26H38F3N3O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
PubChem CID11203065
Molecular FormulaC26H38F3N3O4
Molecular Weight513.60 g/mol
Exact Mass513.28
IUPAC Name(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIInChI=1S/C26H38F3N3O4/c1-2-21(18-30-22-9-11-23(12-10-22)36-26(27,28)29)31-25(34)20(8-7-19-5-3-4-6-19)17-24(33)32-13-15-35-16-14-32/h9-12,19-21,30H,2-8,13-18H2,1H3,(H,31,34)/t20-,21+/m1/s1
InChIKeyIHERMNMIMQKETC-RTWAWAEBSA-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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Related Compounds

(2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 11375955
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11433280
2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 44566073
(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 11387187
N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
CID 44566072
(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
CID 69098527
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 58649556
(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
CID 11271114
[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate
CID 90832619
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 74244699
3-cyclohexyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
CID 173187310

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The IUPAC name of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (CID 11203065) is (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-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)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1.
What is the InChIKey of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The InChIKey is IHERMNMIMQKETC-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H38F3N3O4/c1-2-21(18-30-22-9-11-23(12-10-22)36-26(27,28)29)31-25(34)20(8-7-19-5-3-4-6-19)17-24(33)32-13-15-35-16-14-32/h9-12,19-21,30H,2-8,13-18H2,1H3,(H,31,34)/t20-,21+/m1/s1.
What are the key properties of (2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-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-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is sourced from PubChem (CID 11203065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).