(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C16H19F5N2O3 — CID 135337681

IUPAC(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OCC(F)(F)C(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H19F5N2O3/c1-25-12-6-13(26-8-16(20,21)15(18)19)10(17)5-9(12)7-23-14(24)11-3-2-4-22-11/h5-6,11,15,22H,2-4,7-8H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyZRKFTNGWSRGRET-NSHDSACASA-N
MW382.33 g/mol
LogP2.48
Rot. Bonds8

About (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135337681) has the molecular formula C16H19F5N2O3 and a molecular weight of 382.33 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID135337681
Molecular FormulaC16H19F5N2O3
Molecular Weight382.33 g/mol
Exact Mass382.13
IUPAC Name(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OCC(F)(F)C(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H19F5N2O3/c1-25-12-6-13(26-8-16(20,21)15(18)19)10(17)5-9(12)7-23-14(24)11-3-2-4-22-11/h5-6,11,15,22H,2-4,7-8H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyZRKFTNGWSRGRET-NSHDSACASA-N
XLogP2.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 153319822
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
(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721972
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 71985278
N-[[6-(cyclohexylamino)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721524

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135337681) is (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(OCC(F)(F)C(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZRKFTNGWSRGRET-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F5N2O3/c1-25-12-6-13(26-8-16(20,21)15(18)19)10(17)5-9(12)7-23-14(24)11-3-2-4-22-11/h5-6,11,15,22H,2-4,7-8H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 382.33 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135337681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).