(2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

C18H18FN3O — CID 97129161

IUPAC(2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
SMILESCN(C)[C@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1F
InChIInChI=1S/C18H18FN3O/c1-22(2)17(15-5-3-4-6-16(15)19)18(23)21-12-14-9-7-13(11-20)8-10-14/h3-10,17H,12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyXEQHACZRVZEFAS-KRWDZBQOSA-N
MW311.36 g/mol
LogP2.62
Rot. Bonds5

About (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

(2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide (PubChem CID 97129161) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
PubChem CID97129161
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
SMILESCN(C)[C@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1F
InChIInChI=1S/C18H18FN3O/c1-22(2)17(15-5-3-4-6-16(15)19)18(23)21-12-14-9-7-13(11-20)8-10-14/h3-10,17H,12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyXEQHACZRVZEFAS-KRWDZBQOSA-N
XLogP2.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 97187682
(2S)-2-(dimethylamino)-N-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 97139155
2-(dimethylamino)-2-(2-fluorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 50974021
2-(dimethylamino)-2-(2-fluorophenyl)-N-(3-hydroxypropyl)acetamide
CID 72891697
(2R)-2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]acetamide
CID 97110517
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-N-(3-methylsulfanylpropyl)acetamide
CID 97203656
2-(dimethylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 72938087
4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355701
2-(dimethylamino)-2-(2-fluorophenyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide
CID 91772485
4-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]benzonitrile
CID 60964750
(2S)-2-(dimethylamino)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 95121897
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide?
The IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide (CID 97129161) is (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide?
The canonical SMILES for (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide is CN(C)[C@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1F.
What is the InChIKey of (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide?
The InChIKey is XEQHACZRVZEFAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-22(2)17(15-5-3-4-6-16(15)19)18(23)21-12-14-9-7-13(11-20)8-10-14/h3-10,17H,12H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide?
(2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide has a molecular weight of 311.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyanophenyl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 97129161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).