(3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide

C16H23F2NO2 — CID 66680052

IUPAC(3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide
SMILESCCC[C@H](C)[C@@H](O)C(F)(F)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23F2NO2/c1-4-8-11(2)14(20)16(17,18)15(21)19-12(3)13-9-6-5-7-10-13/h5-7,9-12,14,20H,4,8H2,1-3H3,(H,19,21)/t11-,12-,14+/m0/s1
InChIKeyZGROLKYUDWAXLS-SGMGOOAPSA-N
MW299.36 g/mol
LogP3.30
Rot. Bonds7

About (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide

(3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide (PubChem CID 66680052) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide.

Molecular Properties

Compound Name(3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide
PubChem CID66680052
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name(3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide
SMILESCCC[C@H](C)[C@@H](O)C(F)(F)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23F2NO2/c1-4-8-11(2)14(20)16(17,18)15(21)19-12(3)13-9-6-5-7-10-13/h5-7,9-12,14,20H,4,8H2,1-3H3,(H,19,21)/t11-,12-,14+/m0/s1
InChIKeyZGROLKYUDWAXLS-SGMGOOAPSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide?
The IUPAC name of (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide (CID 66680052) is (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide.
What is the SMILES notation for (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide?
The canonical SMILES for (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide is CCC[C@H](C)[C@@H](O)C(F)(F)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide?
The InChIKey is ZGROLKYUDWAXLS-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-4-8-11(2)14(20)16(17,18)15(21)19-12(3)13-9-6-5-7-10-13/h5-7,9-12,14,20H,4,8H2,1-3H3,(H,19,21)/t11-,12-,14+/m0/s1.
What are the key properties of (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide?
(3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide has a molecular weight of 299.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide is sourced from PubChem (CID 66680052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).