(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide

C24H27BrClFN2O2 — CID 100565439

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C24H27BrClFN2O2/c1-16(24(31)28-19-9-3-2-4-10-19)29(15-17-7-5-8-18(25)13-17)23(30)14-20-21(26)11-6-12-22(20)27/h5-8,11-13,16,19H,2-4,9-10,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyGOVKIDPGKBCTGE-INIZCTEOSA-N
MW509.85 g/mol
LogP5.65
Rot. Bonds7

About (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100565439) has the molecular formula C24H27BrClFN2O2 and a molecular weight of 509.85 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100565439
Molecular FormulaC24H27BrClFN2O2
Molecular Weight509.85 g/mol
Exact Mass508.09
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C24H27BrClFN2O2/c1-16(24(31)28-19-9-3-2-4-10-19)29(15-17-7-5-8-18(25)13-17)23(30)14-20-21(26)11-6-12-22(20)27/h5-8,11-13,16,19H,2-4,9-10,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyGOVKIDPGKBCTGE-INIZCTEOSA-N
XLogP5.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.85
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 133196489
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523401
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565397
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565404
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731098
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560194
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 133247358
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621608
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253125
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100563702
(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100565043
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide (CID 100565439) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is GOVKIDPGKBCTGE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27BrClFN2O2/c1-16(24(31)28-19-9-3-2-4-10-19)29(15-17-7-5-8-18(25)13-17)23(30)14-20-21(26)11-6-12-22(20)27/h5-8,11-13,16,19H,2-4,9-10,14-15H2,1H3,(H,28,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 509.85 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100565439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).