4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide

C14H25F3N2O2 — CID 72848495

IUPAC4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide
SMILESCOCCN1C[C@H](NC(=O)CCC(F)(F)F)[C@@H](C(C)C)C1
InChIInChI=1S/C14H25F3N2O2/c1-10(2)11-8-19(6-7-21-3)9-12(11)18-13(20)4-5-14(15,16)17/h10-12H,4-9H2,1-3H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyDBMHXXMEHBDBRH-NEPJUHHUSA-N
MW310.36 g/mol
LogP2.05
Rot. Bonds7

About 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide

4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide (PubChem CID 72848495) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide
PubChem CID72848495
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Name4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide
SMILESCOCCN1C[C@H](NC(=O)CCC(F)(F)F)[C@@H](C(C)C)C1
InChIInChI=1S/C14H25F3N2O2/c1-10(2)11-8-19(6-7-21-3)9-12(11)18-13(20)4-5-14(15,16)17/h10-12H,4-9H2,1-3H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyDBMHXXMEHBDBRH-NEPJUHHUSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide (CID 72848495) is 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide is COCCN1C[C@H](NC(=O)CCC(F)(F)F)[C@@H](C(C)C)C1.
What is the InChIKey of 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide?
The InChIKey is DBMHXXMEHBDBRH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-10(2)11-8-19(6-7-21-3)9-12(11)18-13(20)4-5-14(15,16)17/h10-12H,4-9H2,1-3H3,(H,18,20)/t11-,12+/m1/s1.
What are the key properties of 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide?
4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide has a molecular weight of 310.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]butanamide is sourced from PubChem (CID 72848495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).