(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C22H24F4N2O2 — CID 52538616

IUPAC(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C22H24F4N2O2/c1-15(17-8-9-19(30-2)18(23)12-17)27-20(29)21(22(24,25)26)10-11-28(14-21)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,27,29)/t15-,21-/m1/s1
InChIKeyPLDMDBHJGXCTHW-QVKFZJNVSA-N
MW424.44 g/mol
LogP4.47
Rot. Bonds6

About (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 52538616) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID52538616
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C22H24F4N2O2/c1-15(17-8-9-19(30-2)18(23)12-17)27-20(29)21(22(24,25)26)10-11-28(14-21)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,27,29)/t15-,21-/m1/s1
InChIKeyPLDMDBHJGXCTHW-QVKFZJNVSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 87002643
4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
CID 166297213
2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46655605
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
1-amino-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 81179721
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46820742
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296
2-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032944
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 52538616) is (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is COc1ccc([C@@H](C)NC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1F.
What is the InChIKey of (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is PLDMDBHJGXCTHW-QVKFZJNVSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-15(17-8-9-19(30-2)18(23)12-17)27-20(29)21(22(24,25)26)10-11-28(14-21)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,27,29)/t15-,21-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 52538616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).