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

C21H24ClFN2O2 — CID 100683617

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F
InChIInChI=1S/C21H24ClFN2O2/c1-14(2)24-21(27)15(3)25(13-16-8-10-18(22)11-9-16)20(26)12-17-6-4-5-7-19(17)23/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyVHIVOXNHFKUVPG-HNNXBMFYSA-N
MW390.89 g/mol
LogP3.96
Rot. Bonds7

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

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100683617) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100683617
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F
InChIInChI=1S/C21H24ClFN2O2/c1-14(2)24-21(27)15(3)25(13-16-8-10-18(22)11-9-16)20(26)12-17-6-4-5-7-19(17)23/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyVHIVOXNHFKUVPG-HNNXBMFYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194395
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100680950
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132706192
(2R)-2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100523888
2-[(4-chlorophenyl)methyl-propanoylamino]-N-propan-2-ylpropanamide
CID 132650421
2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-methylpropanamide
CID 132651314
2-[benzyl-[2-(2-chlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132656010
(2S)-2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-methylpropanamide
CID 100568060
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100652229
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 132709223
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566814
2-[[2-(4-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132656209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide (CID 100683617) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VHIVOXNHFKUVPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-14(2)24-21(27)15(3)25(13-16-8-10-18(22)11-9-16)20(26)12-17-6-4-5-7-19(17)23/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 390.89 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100683617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).