(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C27H26F4N2O2 — CID 25107858

IUPAC(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC[C@@H](N[C@@H]1C[C@H](c2cccc(OCCF)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C27H26F4N2O2/c1-18(19-6-3-2-4-7-19)32-24-17-25(20-8-5-9-23(16-20)35-15-14-28)33(26(24)34)22-12-10-21(11-13-22)27(29,30)31/h2-13,16,18,24-25,32H,14-15,17H2,1H3/t18-,24-,25-/m1/s1
InChIKeyIXKWGEYSEZLERR-ZYKLXPEUSA-N
MW486.51 g/mol
LogP6.25
Rot. Bonds8

About (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 25107858) has the molecular formula C27H26F4N2O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID25107858
Molecular FormulaC27H26F4N2O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC[C@@H](N[C@@H]1C[C@H](c2cccc(OCCF)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C27H26F4N2O2/c1-18(19-6-3-2-4-7-19)32-24-17-25(20-8-5-9-23(16-20)35-15-14-28)33(26(24)34)22-12-10-21(11-13-22)27(29,30)31/h2-13,16,18,24-25,32H,14-15,17H2,1H3/t18-,24-,25-/m1/s1
InChIKeyIXKWGEYSEZLERR-ZYKLXPEUSA-N
XLogP6.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-5-[3-(1,1,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
CID 24989715
(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 90966876
(3R,5R)-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
CID 24809626
5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 59153205
(3R,5R)-1-phenyl-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
CID 87210653
1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
CID 74380404
(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 87200336
5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
CID 90743180
(3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
CID 24988963
(5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 91517028
(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 90866544
(3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 162713222

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 25107858) is (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is C[C@@H](N[C@@H]1C[C@H](c2cccc(OCCF)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is IXKWGEYSEZLERR-ZYKLXPEUSA-N. The full InChI is InChI=1S/C27H26F4N2O2/c1-18(19-6-3-2-4-7-19)32-24-17-25(20-8-5-9-23(16-20)35-15-14-28)33(26(24)34)22-12-10-21(11-13-22)27(29,30)31/h2-13,16,18,24-25,32H,14-15,17H2,1H3/t18-,24-,25-/m1/s1.
What are the key properties of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 486.51 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 25107858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).