2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C23H23F7N2O — CID 52946919

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CNC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H23F7N2O/c1-21(2,14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)20(33)32(3)19-12-31-11-18(19)13-4-6-17(24)7-5-13/h4-10,18-19,31H,11-12H2,1-3H3/t18-,19+/m1/s1
InChIKeyWBJOWPKXMMRTNL-MOPGFXCFSA-N
MW476.44 g/mol
LogP5.35
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 52946919) has the molecular formula C23H23F7N2O and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID52946919
Molecular FormulaC23H23F7N2O
Molecular Weight476.44 g/mol
Exact Mass476.17
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CNC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H23F7N2O/c1-21(2,14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)20(33)32(3)19-12-31-11-18(19)13-4-6-17(24)7-5-13/h4-10,18-19,31H,11-12H2,1-3H3/t18-,19+/m1/s1
InChIKeyWBJOWPKXMMRTNL-MOPGFXCFSA-N
XLogP5.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 52946919) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CNC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is WBJOWPKXMMRTNL-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H23F7N2O/c1-21(2,14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)20(33)32(3)19-12-31-11-18(19)13-4-6-17(24)7-5-13/h4-10,18-19,31H,11-12H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 476.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 52946919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).