N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C17H22F4N2O3 — CID 153319822

IUPACN-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OCCCC(F)(F)F)c(F)cc1CNC(=O)C1CCCN1
InChIInChI=1S/C17H22F4N2O3/c1-25-14-9-15(26-7-3-5-17(19,20)21)12(18)8-11(14)10-23-16(24)13-4-2-6-22-13/h8-9,13,22H,2-7,10H2,1H3,(H,23,24)
InChIKeyHLQKUSOXLMIWLE-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.92
Rot. Bonds8

About N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide

N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 153319822) has the molecular formula C17H22F4N2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID153319822
Molecular FormulaC17H22F4N2O3
Molecular Weight378.37 g/mol
Exact Mass378.16
IUPAC NameN-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OCCCC(F)(F)F)c(F)cc1CNC(=O)C1CCCN1
InChIInChI=1S/C17H22F4N2O3/c1-25-14-9-15(26-7-3-5-17(19,20)21)12(18)8-11(14)10-23-16(24)13-4-2-6-22-13/h8-9,13,22H,2-7,10H2,1H3,(H,23,24)
InChIKeyHLQKUSOXLMIWLE-UHFFFAOYSA-N
XLogP2.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135337681
N-[[5-fluoro-2-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 153319809
(2S)-N-[[4-[(3,3-difluorocyclopentyl)methoxy]-5-fluoro-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 135337674
(2S)-N-[[5-fluoro-4-[(2-fluoro-4-pyridinyl)methoxy]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 135337877
N-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296053
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119316734
(2R)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 103808409
N-[(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119279585
N-[[6-(cyclobutylamino)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 126721520
N-[[6-(cyclohexylamino)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721524
N-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
CID 79046602
(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721972

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 153319822) is N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(OCCCC(F)(F)F)c(F)cc1CNC(=O)C1CCCN1.
What is the InChIKey of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HLQKUSOXLMIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O3/c1-25-14-9-15(26-7-3-5-17(19,20)21)12(18)8-11(14)10-23-16(24)13-4-2-6-22-13/h8-9,13,22H,2-7,10H2,1H3,(H,23,24).
What are the key properties of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 378.37 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153319822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).