(2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid

C17H22F4N2O4 — CID 167926625

IUPAC(2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(NC(=O)[C@H](O)c2ccccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O2.C2HF3O2/c1-18-9-4-5-11(8-10-18)17-15(20)14(19)12-6-2-3-7-13(12)16;3-2(4,5)1(6)7/h2-3,6-7,11,14,19H,4-5,8-10H2,1H3,(H,17,20);(H,6,7)/t11?,14-;/m1./s1
InChIKeyUXEDNVKDZUKCID-RVFDVJBWSA-N
MW394.37 g/mol
LogP2.09
Rot. Bonds3

About (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid

(2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 167926625) has the molecular formula C17H22F4N2O4 and a molecular weight of 394.37 g/mol. Its IUPAC name is (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID167926625
Molecular FormulaC17H22F4N2O4
Molecular Weight394.37 g/mol
Exact Mass394.15
IUPAC Name(2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(NC(=O)[C@H](O)c2ccccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O2.C2HF3O2/c1-18-9-4-5-11(8-10-18)17-15(20)14(19)12-6-2-3-7-13(12)16;3-2(4,5)1(6)7/h2-3,6-7,11,14,19H,4-5,8-10H2,1H3,(H,17,20);(H,6,7)/t11?,14-;/m1./s1
InChIKeyUXEDNVKDZUKCID-RVFDVJBWSA-N
XLogP2.09
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid (CID 167926625) is (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid is CN1CCCC(NC(=O)[C@H](O)c2ccccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UXEDNVKDZUKCID-RVFDVJBWSA-N. The full InChI is InChI=1S/C15H21FN2O2.C2HF3O2/c1-18-9-4-5-11(8-10-18)17-15(20)14(19)12-6-2-3-7-13(12)16;3-2(4,5)1(6)7/h2-3,6-7,11,14,19H,4-5,8-10H2,1H3,(H,17,20);(H,6,7)/t11?,14-;/m1./s1.
What are the key properties of (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
(2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 394.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167926625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).