(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

C20H21F3N2O2 — CID 68609563

IUPAC(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)27-16-8-6-15(7-9-16)17-12-24-13-18(17)19(26)25-11-10-14-4-2-1-3-5-14/h1-9,17-18,24H,10-13H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyYHSWRURDPOWRBE-ZWKOTPCHSA-N
MW378.39 g/mol
LogP3.25
Rot. Bonds6

About (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 68609563) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
PubChem CID68609563
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)27-16-8-6-15(7-9-16)17-12-24-13-18(17)19(26)25-11-10-14-4-2-1-3-5-14/h1-9,17-18,24H,10-13H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyYHSWRURDPOWRBE-ZWKOTPCHSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46215623
2-methyl-N-[3-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]cyclopropane-1-carboxamide
CID 47043798
(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46215955
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090959
N-[1-(3-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 75151271
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
N-(3-hydroxy-4-methylpentyl)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 111460702
trans-(1R,2R)-2-(4-fluorophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclopropane-1-carboxamide
CID 95338461
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (CID 68609563) is (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is O=C(NCCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is YHSWRURDPOWRBE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)27-16-8-6-15(7-9-16)17-12-24-13-18(17)19(26)25-11-10-14-4-2-1-3-5-14/h1-9,17-18,24H,10-13H2,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 68609563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).