(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C25H28Cl3FN2O2 — CID 100582174

IUPAC(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C25H28Cl3FN2O2/c1-2-23(25(33)30-17-7-4-3-5-8-17)31(15-16-11-12-20(27)21(28)13-16)24(32)14-18-19(26)9-6-10-22(18)29/h6,9-13,17,23H,2-5,7-8,14-15H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyRRGJLIYWGQHIGT-QHCPKHFHSA-N
MW513.87 g/mol
LogP6.58
Rot. Bonds8

About (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100582174) has the molecular formula C25H28Cl3FN2O2 and a molecular weight of 513.87 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100582174
Molecular FormulaC25H28Cl3FN2O2
Molecular Weight513.87 g/mol
Exact Mass512.12
IUPAC Name(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C25H28Cl3FN2O2/c1-2-23(25(33)30-17-7-4-3-5-8-17)31(15-16-11-12-20(27)21(28)13-16)24(32)14-18-19(26)9-6-10-22(18)29/h6,9-13,17,23H,2-5,7-8,14-15H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyRRGJLIYWGQHIGT-QHCPKHFHSA-N
XLogP6.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.87
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619391
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528617
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]butanamide
CID 132616670
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619389
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251579
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132616054
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132618806
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132723385
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621608
2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620630
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
CID 100580299
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100582174) is (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is RRGJLIYWGQHIGT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28Cl3FN2O2/c1-2-23(25(33)30-17-7-4-3-5-8-17)31(15-16-11-12-20(27)21(28)13-16)24(32)14-18-19(26)9-6-10-22(18)29/h6,9-13,17,23H,2-5,7-8,14-15H2,1H3,(H,30,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 513.87 g/mol, XLogP of 6.58, 8 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]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100582174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).