(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

C20H20F4N2O2 — CID 46215623

IUPAC(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-12(13-2-6-15(21)7-3-13)26-19(27)18-11-25-10-17(18)14-4-8-16(9-5-14)28-20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3,(H,26,27)/t12-,17-,18+/m0/s1
InChIKeyLJFYOAAFAGFFQO-UYHISHBKSA-N
MW396.38 g/mol
LogP3.90
Rot. Bonds5

About (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46215623) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
PubChem CID46215623
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-12(13-2-6-15(21)7-3-13)26-19(27)18-11-25-10-17(18)14-4-8-16(9-5-14)28-20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3,(H,26,27)/t12-,17-,18+/m0/s1
InChIKeyLJFYOAAFAGFFQO-UYHISHBKSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 75151271
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 81349399
(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 68609563
(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46216121
3-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]pyrazolidine-4-carboxamide
CID 73277683
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]azetidin-3-amine
CID 68593383
(3S)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-3-carboxamide
CID 94824757
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139267941
1-(1H-pyrazol-5-ylmethyl)-3-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]urea
CID 94030672
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (CID 46215623) is (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is LJFYOAAFAGFFQO-UYHISHBKSA-N. The full InChI is InChI=1S/C20H20F4N2O2/c1-12(13-2-6-15(21)7-3-13)26-19(27)18-11-25-10-17(18)14-4-8-16(9-5-14)28-20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3,(H,26,27)/t12-,17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46215623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).