(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H31Cl2FN2O2 — CID 100606135

IUPAC(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H31Cl2FN2O2/c31-23-16-14-22(15-17-23)20-35(29(36)19-25-26(32)12-7-13-27(25)33)28(18-21-8-3-1-4-9-21)30(37)34-24-10-5-2-6-11-24/h1,3-4,7-9,12-17,24,28H,2,5-6,10-11,18-20H2,(H,34,37)/t28-/m0/s1
InChIKeyJUQNKZDOCDGHSF-NDEPHWFRSA-N
MW541.49 g/mol
LogP6.76
Rot. Bonds9

About (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100606135) has the molecular formula C30H31Cl2FN2O2 and a molecular weight of 541.49 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100606135
Molecular FormulaC30H31Cl2FN2O2
Molecular Weight541.49 g/mol
Exact Mass540.17
IUPAC Name(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C30H31Cl2FN2O2/c31-23-16-14-22(15-17-23)20-35(29(36)19-25-26(32)12-7-13-27(25)33)28(18-21-8-3-1-4-9-21)30(37)34-24-10-5-2-6-11-24/h1,3-4,7-9,12-17,24,28H,2,5-6,10-11,18-20H2,(H,34,37)/t28-/m0/s1
InChIKeyJUQNKZDOCDGHSF-NDEPHWFRSA-N
XLogP6.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508738
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251579
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252793
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528617
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177579
2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177873
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523401
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250910
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100606135) is (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is JUQNKZDOCDGHSF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31Cl2FN2O2/c31-23-16-14-22(15-17-23)20-35(29(36)19-25-26(32)12-7-13-27(25)33)28(18-21-8-3-1-4-9-21)30(37)34-24-10-5-2-6-11-24/h1,3-4,7-9,12-17,24,28H,2,5-6,10-11,18-20H2,(H,34,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 541.49 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100606135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).