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

C24H27Cl2FN2O3 — CID 100501082

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F
InChIInChI=1S/C24H27Cl2FN2O3/c1-16(24(31)28-18-7-3-2-4-8-18)29(14-17-11-12-19(25)20(26)13-17)23(30)15-32-22-10-6-5-9-21(22)27/h5-6,9-13,16,18H,2-4,7-8,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyMIDDCUPISIIUAM-INIZCTEOSA-N
MW481.40 g/mol
LogP5.38
Rot. Bonds8

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

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide (PubChem CID 100501082) has the molecular formula C24H27Cl2FN2O3 and a molecular weight of 481.40 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
PubChem CID100501082
Molecular FormulaC24H27Cl2FN2O3
Molecular Weight481.40 g/mol
Exact Mass480.14
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F
InChIInChI=1S/C24H27Cl2FN2O3/c1-16(24(31)28-18-7-3-2-4-8-18)29(14-17-11-12-19(25)20(26)13-17)23(30)15-32-22-10-6-5-9-21(22)27/h5-6,9-13,16,18H,2-4,7-8,14-15H2,1H3,(H,28,31)/t16-/m0/s1
InChIKeyMIDDCUPISIIUAM-INIZCTEOSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132621966
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 100501111
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 100501441
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 132718318
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132610377
N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621611
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 100576031
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617422
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100548540
(2R)-N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100521715
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100656375

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide (CID 100501082) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1F.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide?
The InChIKey is MIDDCUPISIIUAM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O3/c1-16(24(31)28-18-7-3-2-4-8-18)29(14-17-11-12-19(25)20(26)13-17)23(30)15-32-22-10-6-5-9-21(22)27/h5-6,9-13,16,18H,2-4,7-8,14-15H2,1H3,(H,28,31)/t16-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide has a molecular weight of 481.40 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100501082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).