N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide

C24H27F3N2O3 — CID 90092527

IUPACN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C24H27F3N2O3/c1-16(28-23(30)24(25,26)27)18-4-8-21(9-5-18)32-22-12-13-29(14-22)19-6-10-20(11-7-19)31-15-17-2-3-17/h4-11,16-17,22H,2-3,12-15H2,1H3,(H,28,30)/t16-,22?/m0/s1
InChIKeyUFOLEYWWBUUHMK-CISYCMJJSA-N
MW448.49 g/mol
LogP4.87
Rot. Bonds8

About N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 90092527) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID90092527
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC NameN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C24H27F3N2O3/c1-16(28-23(30)24(25,26)27)18-4-8-21(9-5-18)32-22-12-13-29(14-22)19-6-10-20(11-7-19)31-15-17-2-3-17/h4-11,16-17,22H,2-3,12-15H2,1H3,(H,28,30)/t16-,22?/m0/s1
InChIKeyUFOLEYWWBUUHMK-CISYCMJJSA-N
XLogP4.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sembragiline
CID 10246762
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
CID 44129620
2-(4-acetamidophenoxy)-N-(2-phenylethyl)acetamide
CID 2450951
Phenyl-[4-(2-pyrrolidin-1-yl-ethoxy)-benzyl]-amine
CID 10637703
N-(4-(3-morpholinopropoxy)phenyl)-2-(4-(trifluoromethoxy)phenyl)acetamide
CID 45272559
4-(Benzyloxy)-1-{4-[(1-methylpyrrolidin-3-yl)oxy]-phenyl}pyridin-2(1H)-one
CID 53318592
4-(Benzyloxy)-1-{4-[(1-methylpyrrolidin-2-yl)methoxy]-phenyl}pyridin-2(1H)-one
CID 53320117
N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 118284315
2-[4-(acetylamino)phenoxy]-N-benzylacetamide
CID 894364
N-(4-fluorophenyl)-2-[4-(1-pyrrolidinylcarbonothioyl)phenoxy]acetamide
CID 2204732
2-[4-(1-pyrrolidinylcarbonothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2956338
N-(4-methoxybenzyl)-5-oxo-1-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}-3-pyrrolidinecarboxamide
CID 2968694

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide (CID 90092527) is N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is UFOLEYWWBUUHMK-CISYCMJJSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-16(28-23(30)24(25,26)27)18-4-8-21(9-5-18)32-22-12-13-29(14-22)19-6-10-20(11-7-19)31-15-17-2-3-17/h4-11,16-17,22H,2-3,12-15H2,1H3,(H,28,30)/t16-,22?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 448.49 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90092527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).