(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide

C22H21F7N2O2 — CID 11431525

IUPAC(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H21F7N2O2/c1-12(14-7-15(21(24,25)26)9-16(8-14)22(27,28)29)33-19-11-31(20(32)30-2)10-18(19)13-3-5-17(23)6-4-13/h3-9,12,18-19H,10-11H2,1-2H3,(H,30,32)/t12-,18-,19+/m1/s1
InChIKeyYZIXWJUXWVWKFY-DPMMWBKBSA-N
MW478.41 g/mol
LogP5.75
Rot. Bonds4

About (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide

(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 11431525) has the molecular formula C22H21F7N2O2 and a molecular weight of 478.41 g/mol. Its IUPAC name is (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID11431525
Molecular FormulaC22H21F7N2O2
Molecular Weight478.41 g/mol
Exact Mass478.15
IUPAC Name(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H21F7N2O2/c1-12(14-7-15(21(24,25)26)9-16(8-14)22(27,28)29)33-19-11-31(20(32)30-2)10-18(19)13-3-5-17(23)6-4-13/h3-9,12,18-19H,10-11H2,1-2H3,(H,30,32)/t12-,18-,19+/m1/s1
InChIKeyYZIXWJUXWVWKFY-DPMMWBKBSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 11191772
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 11249874
methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 23728847
methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate
CID 11215100
3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
CID 11455757
2-[2-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-oxocyclopenten-1-yl]acetamide
CID 11330403
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
CID 87673967
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
3-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(dimethylamino)methyl]cyclopent-2-en-1-one
CID 86610913
methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 24888937

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide (CID 11431525) is (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide is CNC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is YZIXWJUXWVWKFY-DPMMWBKBSA-N. The full InChI is InChI=1S/C22H21F7N2O2/c1-12(14-7-15(21(24,25)26)9-16(8-14)22(27,28)29)33-19-11-31(20(32)30-2)10-18(19)13-3-5-17(23)6-4-13/h3-9,12,18-19H,10-11H2,1-2H3,(H,30,32)/t12-,18-,19+/m1/s1.
What are the key properties of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide?
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 478.41 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 11431525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).