(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C25H29BrCl2N2O3 — CID 100560834

IUPAC(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C25H29BrCl2N2O3/c1-2-22(25(32)29-20-6-4-3-5-7-20)30(15-17-8-11-19(27)12-9-17)24(31)16-33-23-13-10-18(26)14-21(23)28/h8-14,20,22H,2-7,15-16H2,1H3,(H,29,32)/t22-/m1/s1
InChIKeySPKKNBAKCYXTSI-JOCHJYFZSA-N
MW556.33 g/mol
LogP6.39
Rot. Bonds9

About (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100560834) has the molecular formula C25H29BrCl2N2O3 and a molecular weight of 556.33 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100560834
Molecular FormulaC25H29BrCl2N2O3
Molecular Weight556.33 g/mol
Exact Mass554.07
IUPAC Name(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C25H29BrCl2N2O3/c1-2-22(25(32)29-20-6-4-3-5-7-20)30(15-17-8-11-19(27)12-9-17)24(31)16-33-23-13-10-18(26)14-21(23)28/h8-14,20,22H,2-7,15-16H2,1H3,(H,29,32)/t22-/m1/s1
InChIKeySPKKNBAKCYXTSI-JOCHJYFZSA-N
XLogP6.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.33
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625653
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631637
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630551
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132624597
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562213
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562207
(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide
CID 100560742
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564508

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100560834) is (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is SPKKNBAKCYXTSI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29BrCl2N2O3/c1-2-22(25(32)29-20-6-4-3-5-7-20)30(15-17-8-11-19(27)12-9-17)24(31)16-33-23-13-10-18(26)14-21(23)28/h8-14,20,22H,2-7,15-16H2,1H3,(H,29,32)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 556.33 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100560834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).