(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C22H25F3N2O3 — CID 130458710

IUPAC(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(F)(F)CN1CCOc1ccc(F)cc1)c1ccc(CO)cc1
InChIInChI=1S/C22H25F3N2O3/c1-15(17-4-2-16(13-28)3-5-17)26-21(29)20-12-22(24,25)14-27(20)10-11-30-19-8-6-18(23)7-9-19/h2-9,15,20,28H,10-14H2,1H3,(H,26,29)/t15-,20+/m0/s1
InChIKeyMNEVHBCRMLLTMW-MGPUTAFESA-N
MW422.45 g/mol
LogP3.28
Rot. Bonds8

About (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 130458710) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID130458710
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(F)(F)CN1CCOc1ccc(F)cc1)c1ccc(CO)cc1
InChIInChI=1S/C22H25F3N2O3/c1-15(17-4-2-16(13-28)3-5-17)26-21(29)20-12-22(24,25)14-27(20)10-11-30-19-8-6-18(23)7-9-19/h2-9,15,20,28H,10-14H2,1H3,(H,26,29)/t15-,20+/m0/s1
InChIKeyMNEVHBCRMLLTMW-MGPUTAFESA-N
XLogP3.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 174801398
(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
CID 130458690
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
N-[1-(4-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)phenoxy]acetamide
CID 110876946
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182
N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24675722
2-(4-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561037
2-(4-ethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561038
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 130458710) is (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H]1CC(F)(F)CN1CCOc1ccc(F)cc1)c1ccc(CO)cc1.
What is the InChIKey of (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is MNEVHBCRMLLTMW-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-15(17-4-2-16(13-28)3-5-17)26-21(29)20-12-22(24,25)14-27(20)10-11-30-19-8-6-18(23)7-9-19/h2-9,15,20,28H,10-14H2,1H3,(H,26,29)/t15-,20+/m0/s1.
What are the key properties of (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130458710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).