(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide

C19H15ClF6N2O4S — CID 87378329

IUPAC(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide
SMILESO=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H15ClF6N2O4S/c20-14-3-1-2-12(8-14)10-16(29)27-15(17(30)28-33(31,32)19(24,25)26)9-11-4-6-13(7-5-11)18(21,22)23/h1-8,15H,9-10H2,(H,27,29)(H,28,30)/t15-/m0/s1
InChIKeyUNDPRUUVJTXVSC-HNNXBMFYSA-N
MW516.85 g/mol
LogP3.59
Rot. Bonds7

About (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide

(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide (PubChem CID 87378329) has the molecular formula C19H15ClF6N2O4S and a molecular weight of 516.85 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide
PubChem CID87378329
Molecular FormulaC19H15ClF6N2O4S
Molecular Weight516.85 g/mol
Exact Mass516.03
IUPAC Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide
SMILESO=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H15ClF6N2O4S/c20-14-3-1-2-12(8-14)10-16(29)27-15(17(30)28-33(31,32)19(24,25)26)9-11-4-6-13(7-5-11)18(21,22)23/h1-8,15H,9-10H2,(H,27,29)(H,28,30)/t15-/m0/s1
InChIKeyUNDPRUUVJTXVSC-HNNXBMFYSA-N
XLogP3.59
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.85
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide (CID 87378329) is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide is O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide?
The InChIKey is UNDPRUUVJTXVSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15ClF6N2O4S/c20-14-3-1-2-12(8-14)10-16(29)27-15(17(30)28-33(31,32)19(24,25)26)9-11-4-6-13(7-5-11)18(21,22)23/h1-8,15H,9-10H2,(H,27,29)(H,28,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide?
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide has a molecular weight of 516.85 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]-N-(trifluoromethylsulfonyl)propanamide is sourced from PubChem (CID 87378329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).