(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C24H28ClFN2O2 — CID 100557416

IUPAC(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClFN2O2/c1-17(24(30)27-21-8-3-2-4-9-21)28(16-19-7-5-6-10-22(19)26)23(29)15-18-11-13-20(25)14-12-18/h5-7,10-14,17,21H,2-4,8-9,15-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyHSIMIKWTRLNTNU-KRWDZBQOSA-N
MW430.95 g/mol
LogP4.89
Rot. Bonds7

About (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100557416) has the molecular formula C24H28ClFN2O2 and a molecular weight of 430.95 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100557416
Molecular FormulaC24H28ClFN2O2
Molecular Weight430.95 g/mol
Exact Mass430.18
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClFN2O2/c1-17(24(30)27-21-8-3-2-4-9-21)28(16-19-7-5-6-10-22(19)26)23(29)15-18-11-13-20(25)14-12-18/h5-7,10-14,17,21H,2-4,8-9,15-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyHSIMIKWTRLNTNU-KRWDZBQOSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100554204
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559703
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132610793
2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 132947550
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133261635
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 133247358
N-cyclopentyl-2-[(2-fluorophenyl)methyl-propanoylamino]propanamide
CID 133198788
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 100501441
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198591
2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194395
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100557416) is (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is HSIMIKWTRLNTNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28ClFN2O2/c1-17(24(30)27-21-8-3-2-4-9-21)28(16-19-7-5-6-10-22(19)26)23(29)15-18-11-13-20(25)14-12-18/h5-7,10-14,17,21H,2-4,8-9,15-16H2,1H3,(H,27,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 430.95 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100557416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).