(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide

C24H27Cl3N2O3 — CID 100548540

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl3N2O3/c1-16(24(31)28-20-8-3-2-4-9-20)29(14-17-6-5-7-18(25)12-17)23(30)15-32-22-11-10-19(26)13-21(22)27/h5-7,10-13,16,20H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyOBCWXMUQSFRIFS-INIZCTEOSA-N
MW497.85 g/mol
LogP5.89
Rot. Bonds8

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100548540) has the molecular formula C24H27Cl3N2O3 and a molecular weight of 497.85 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100548540
Molecular FormulaC24H27Cl3N2O3
Molecular Weight497.85 g/mol
Exact Mass496.11
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl3N2O3/c1-16(24(31)28-20-8-3-2-4-9-20)29(14-17-6-5-7-18(25)12-17)23(30)15-32-22-11-10-19(26)13-21(22)27/h5-7,10-13,16,20H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyOBCWXMUQSFRIFS-INIZCTEOSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100507047
(2R)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100501532
2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133247270
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553664
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553728
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133196631
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552425
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100563702
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100581094
2-[(3-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133263757
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100551943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100548540) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is OBCWXMUQSFRIFS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27Cl3N2O3/c1-16(24(31)28-20-8-3-2-4-9-20)29(14-17-6-5-7-18(25)12-17)23(30)15-32-22-11-10-19(26)13-21(22)27/h5-7,10-13,16,20H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 497.85 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100548540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).