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

C21H22BrClN2O2 — CID 10026746

IUPAC(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](O[C@H](c1ccc(Cl)cc1)c1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C21H22BrClN2O2/c1-14(2)13-19(21(26)25-12-11-24)27-20(15-3-7-17(22)8-4-15)16-5-9-18(23)10-6-16/h3-10,14,19-20H,12-13H2,1-2H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyAVAXBDXFFWCHPY-PMACEKPBSA-N
MW449.78 g/mol
LogP5.26
Rot. Bonds8

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

(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 10026746) has the molecular formula C21H22BrClN2O2 and a molecular weight of 449.78 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID10026746
Molecular FormulaC21H22BrClN2O2
Molecular Weight449.78 g/mol
Exact Mass448.06
IUPAC Name(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](O[C@H](c1ccc(Cl)cc1)c1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C21H22BrClN2O2/c1-14(2)13-19(21(26)25-12-11-24)27-20(15-3-7-17(22)8-4-15)16-5-9-18(23)10-6-16/h3-10,14,19-20H,12-13H2,1-2H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyAVAXBDXFFWCHPY-PMACEKPBSA-N
XLogP5.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 55.26
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-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10004626
2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 22235980
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847393
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 90947766
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763
(2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid
CID 69474622
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 10095299
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide (CID 10026746) is (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](O[C@H](c1ccc(Cl)cc1)c1ccc(Br)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is AVAXBDXFFWCHPY-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22BrClN2O2/c1-14(2)13-19(21(26)25-12-11-24)27-20(15-3-7-17(22)8-4-15)16-5-9-18(23)10-6-16/h3-10,14,19-20H,12-13H2,1-2H3,(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 449.78 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 10026746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).