(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide

C22H24FN3O2 — CID 39958004

IUPAC(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NC[C@H](c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H24FN3O2/c1-14-18-10-5-6-11-19(18)22(28)26(14)15(2)21(27)24-13-20(25(3)4)16-8-7-9-17(23)12-16/h5-12,15,20H,1,13H2,2-4H3,(H,24,27)/t15-,20+/m0/s1
InChIKeyWGIXYXMGVUFQNG-MGPUTAFESA-N
MW381.45 g/mol
LogP3.06
Rot. Bonds6

About (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide

(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide (PubChem CID 39958004) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
PubChem CID39958004
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NC[C@H](c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H24FN3O2/c1-14-18-10-5-6-11-19(18)22(28)26(14)15(2)21(27)24-13-20(25(3)4)16-8-7-9-17(23)12-16/h5-12,15,20H,1,13H2,2-4H3,(H,24,27)/t15-,20+/m0/s1
InChIKeyWGIXYXMGVUFQNG-MGPUTAFESA-N
XLogP3.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 39958008
(2S)-N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94068188
(2R)-N-(3,3-diphenylpropyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 25493592
(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 51930461
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbutanamide
CID 30526386
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 46419114
2-amino-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669334
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 55370053
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 51186635
(2R)-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 34211250
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
N-[4-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoylamino]phenyl]-2-methylpropanamide
CID 55699014

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide (CID 39958004) is (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide is C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NC[C@H](c1cccc(F)c1)N(C)C.
What is the InChIKey of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The InChIKey is WGIXYXMGVUFQNG-MGPUTAFESA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-14-18-10-5-6-11-19(18)22(28)26(14)15(2)21(27)24-13-20(25(3)4)16-8-7-9-17(23)12-16/h5-12,15,20H,1,13H2,2-4H3,(H,24,27)/t15-,20+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide has a molecular weight of 381.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide is sourced from PubChem (CID 39958004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).