[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate

C23H32F3N3O5 — CID 90832619

IUPAC[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate
SMILESCC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C23H32F3N3O5/c1-15(13-27-17-6-8-18(9-7-17)34-23(24,25)26)28-21(30)20(12-16-4-2-3-5-16)29-22(31)33-19-10-11-32-14-19/h6-9,15-16,19-20,27H,2-5,10-14H2,1H3,(H,28,30)(H,29,31)/t15?,19-,20-/m0/s1
InChIKeyHCAQITULORTKDP-FIRGRZAASA-N
MW487.52 g/mol
LogP3.97
Rot. Bonds10

About [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate (PubChem CID 90832619) has the molecular formula C23H32F3N3O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate
PubChem CID90832619
Molecular FormulaC23H32F3N3O5
Molecular Weight487.52 g/mol
Exact Mass487.23
IUPAC Name[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate
SMILESCC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C23H32F3N3O5/c1-15(13-27-17-6-8-18(9-7-17)34-23(24,25)26)28-21(30)20(12-16-4-2-3-5-16)29-22(31)33-19-10-11-32-14-19/h6-9,15-16,19-20,27H,2-5,10-14H2,1H3,(H,28,30)(H,29,31)/t15?,19-,20-/m0/s1
InChIKeyHCAQITULORTKDP-FIRGRZAASA-N
XLogP3.97
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 44566073
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 91340434
(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
(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
CID 11271114
(2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 11375955
(2S)-2-amino-3-cyclohexyl-N-[(2S)-1-(4-hydroxyanilino)propan-2-yl]propanamide
CID 69195150
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
CID 11180766
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11203065
(3S)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-3-carboxamide
CID 94824757
N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 115916988
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11433280
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 11478528

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate (CID 90832619) is [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate is CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)O[C@H]1CCOC1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate?
The InChIKey is HCAQITULORTKDP-FIRGRZAASA-N. The full InChI is InChI=1S/C23H32F3N3O5/c1-15(13-27-17-6-8-18(9-7-17)34-23(24,25)26)28-21(30)20(12-16-4-2-3-5-16)29-22(31)33-19-10-11-32-14-19/h6-9,15-16,19-20,27H,2-5,10-14H2,1H3,(H,28,30)(H,29,31)/t15?,19-,20-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate has a molecular weight of 487.52 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate is sourced from PubChem (CID 90832619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).