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

C28H29F7N2O2 — CID 86610913

IUPAC3-[(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
SMILESC[C@@H](O[C@H]1CN(C2=C(CN(C)C)C(=O)CC2)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F7N2O2/c1-16(18-10-19(27(30,31)32)12-20(11-18)28(33,34)35)39-26-15-37(14-22(26)17-4-6-21(29)7-5-17)24-8-9-25(38)23(24)13-36(2)3/h4-7,10-12,16,22,26H,8-9,13-15H2,1-3H3/t16-,22-,26+/m1/s1
InChIKeyDVXVMDZCXVJLRT-BZNJZZLASA-N
MW558.54 g/mol
LogP6.59
Rot. Bonds7

About 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

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 (PubChem CID 86610913) has the molecular formula C28H29F7N2O2 and a molecular weight of 558.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID86610913
Molecular FormulaC28H29F7N2O2
Molecular Weight558.54 g/mol
Exact Mass558.21
IUPAC Name3-[(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
SMILESC[C@@H](O[C@H]1CN(C2=C(CN(C)C)C(=O)CC2)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F7N2O2/c1-16(18-10-19(27(30,31)32)12-20(11-18)28(33,34)35)39-26-15-37(14-22(26)17-4-6-21(29)7-5-17)24-8-9-25(38)23(24)13-36(2)3/h4-7,10-12,16,22,26H,8-9,13-15H2,1-3H3/t16-,22-,26+/m1/s1
InChIKeyDVXVMDZCXVJLRT-BZNJZZLASA-N
XLogP6.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O[C@H]1CN(C2=C(CN(C)C)C(=O)CC2)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is DVXVMDZCXVJLRT-BZNJZZLASA-N. The full InChI is InChI=1S/C28H29F7N2O2/c1-16(18-10-19(27(30,31)32)12-20(11-18)28(33,34)35)39-26-15-37(14-22(26)17-4-6-21(29)7-5-17)24-8-9-25(38)23(24)13-36(2)3/h4-7,10-12,16,22,26H,8-9,13-15H2,1-3H3/t16-,22-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.54 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86610913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).