(2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide

C22H24BrClN2O2 — CID 10004626

IUPAC(2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](O[C@H](Cc1ccc(Cl)cc1)c1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C22H24BrClN2O2/c1-15(2)13-21(22(27)26-12-11-25)28-20(17-5-7-18(23)8-6-17)14-16-3-9-19(24)10-4-16/h3-10,15,20-21H,12-14H2,1-2H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyMOYQZRRIMRAAJS-RTWAWAEBSA-N
MW463.80 g/mol
LogP5.46
Rot. Bonds9

About (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 10004626) has the molecular formula C22H24BrClN2O2 and a molecular weight of 463.80 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID10004626
Molecular FormulaC22H24BrClN2O2
Molecular Weight463.80 g/mol
Exact Mass462.07
IUPAC Name(2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](O[C@H](Cc1ccc(Cl)cc1)c1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C22H24BrClN2O2/c1-15(2)13-21(22(27)26-12-11-25)28-20(17-5-7-18(23)8-6-17)14-16-3-9-19(24)10-4-16/h3-10,15,20-21H,12-14H2,1-2H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyMOYQZRRIMRAAJS-RTWAWAEBSA-N
XLogP5.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 22235980
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 10095299
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile
CID 146168388
2-(4-chlorophenyl)-N-(cyanomethyl)acetamide
CID 4630629
(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
2-(4-bromophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751622
3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide
CID 82124577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide (CID 10004626) is (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](O[C@H](Cc1ccc(Cl)cc1)c1ccc(Br)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is MOYQZRRIMRAAJS-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H24BrClN2O2/c1-15(2)13-21(22(27)26-12-11-25)28-20(17-5-7-18(23)8-6-17)14-16-3-9-19(24)10-4-16/h3-10,15,20-21H,12-14H2,1-2H3,(H,26,27)/t20-,21+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 463.80 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 10004626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).