(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide

C24H27Cl2FN2O2 — CID 100501441

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F
InChIInChI=1S/C24H27Cl2FN2O2/c1-16(24(31)28-19-8-3-2-4-9-19)29(15-17-11-12-20(25)21(26)13-17)23(30)14-18-7-5-6-10-22(18)27/h5-7,10-13,16,19H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyQUVDAUZOUGGRBI-INIZCTEOSA-N
MW465.40 g/mol
LogP5.54
Rot. Bonds7

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide (PubChem CID 100501441) has the molecular formula C24H27Cl2FN2O2 and a molecular weight of 465.40 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
PubChem CID100501441
Molecular FormulaC24H27Cl2FN2O2
Molecular Weight465.40 g/mol
Exact Mass464.14
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F
InChIInChI=1S/C24H27Cl2FN2O2/c1-16(24(31)28-19-8-3-2-4-9-19)29(15-17-11-12-20(25)21(26)13-17)23(30)14-18-7-5-6-10-22(18)27/h5-7,10-13,16,19H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyQUVDAUZOUGGRBI-INIZCTEOSA-N
XLogP5.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]butanamide
CID 132616670
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 133247358
N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621611
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 100501082
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621608
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559703
(2R)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559239
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100557416
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132610381
2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132610789
N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132984667
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100554204

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide (CID 100501441) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
The InChIKey is QUVDAUZOUGGRBI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O2/c1-16(24(31)28-19-8-3-2-4-9-19)29(15-17-11-12-20(25)21(26)13-17)23(30)14-18-7-5-6-10-22(18)27/h5-7,10-13,16,19H,2-4,8-9,14-15H2,1H3,(H,28,31)/t16-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide has a molecular weight of 465.40 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100501441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).