(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide

C24H27BrCl2N2O2 — CID 100565404

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27BrCl2N2O2/c1-16(24(31)28-21-8-3-2-4-9-21)29(15-17-6-5-7-19(25)12-17)23(30)13-18-10-11-20(26)14-22(18)27/h5-7,10-12,14,16,21H,2-4,8-9,13,15H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyQIPSORBVTIYHGF-MRXNPFEDSA-N
MW526.30 g/mol
LogP6.16
Rot. Bonds7

About (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100565404) has the molecular formula C24H27BrCl2N2O2 and a molecular weight of 526.30 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100565404
Molecular FormulaC24H27BrCl2N2O2
Molecular Weight526.30 g/mol
Exact Mass524.06
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27BrCl2N2O2/c1-16(24(31)28-21-8-3-2-4-9-21)29(15-17-6-5-7-19(25)12-17)23(30)13-18-10-11-20(26)14-22(18)27/h5-7,10-12,14,16,21H,2-4,8-9,13,15H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyQIPSORBVTIYHGF-MRXNPFEDSA-N
XLogP6.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.30
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565397
(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100565043
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565439
2-[(3-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175128
2-[[2-(3-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132615143
2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133146100
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100564371
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 133247358
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560055
(2R)-N-cyclohexyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100516508
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196774
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 133196486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide (CID 100565404) is (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is QIPSORBVTIYHGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27BrCl2N2O2/c1-16(24(31)28-21-8-3-2-4-9-21)29(15-17-6-5-7-19(25)12-17)23(30)13-18-10-11-20(26)14-22(18)27/h5-7,10-12,14,16,21H,2-4,8-9,13,15H2,1H3,(H,28,31)/t16-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 526.30 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100565404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).