2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

C21H23F4N3O2 — CID 24765959

IUPAC2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(N2CC[C@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H23F4N3O2/c1-14(19-7-6-18(11-26-19)30-13-21(23,24)25)27-20(29)10-15-2-4-17(5-3-15)28-9-8-16(22)12-28/h2-7,11,14,16H,8-10,12-13H2,1H3,(H,27,29)/t14-,16+/m1/s1
InChIKeyKFOJVPUYEZVTSM-ZBFHGGJFSA-N
MW425.43 g/mol
LogP3.99
Rot. Bonds7

About 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (PubChem CID 24765959) has the molecular formula C21H23F4N3O2 and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
PubChem CID24765959
Molecular FormulaC21H23F4N3O2
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Name2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(N2CC[C@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H23F4N3O2/c1-14(19-7-6-18(11-26-19)30-13-21(23,24)25)27-20(29)10-15-2-4-17(5-3-15)28-9-8-16(22)12-28/h2-7,11,14,16H,8-10,12-13H2,1H3,(H,27,29)/t14-,16+/m1/s1
InChIKeyKFOJVPUYEZVTSM-ZBFHGGJFSA-N
XLogP3.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (CID 24765959) is 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(N2CC[C@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The InChIKey is KFOJVPUYEZVTSM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H23F4N3O2/c1-14(19-7-6-18(11-26-19)30-13-21(23,24)25)27-20(29)10-15-2-4-17(5-3-15)28-9-8-16(22)12-28/h2-7,11,14,16H,8-10,12-13H2,1H3,(H,27,29)/t14-,16+/m1/s1.
What are the key properties of 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide has a molecular weight of 425.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 24765959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).