[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid

C23H22Cl2F4N2O3 — CID 87858170

IUPAC[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C23H22Cl2F4N2O3/c1-3-9-22(16-7-8-18(24)19(25)11-16,14-30(2)20(32)12-23(27,28)29)31(21(33)34)13-15-5-4-6-17(26)10-15/h3-8,10-11H,1,9,12-14H2,2H3,(H,33,34)/t22-/m1/s1
InChIKeyBOXRWSZHLZCMNE-JOCHJYFZSA-N
MW521.34 g/mol
LogP6.49
Rot. Bonds9

About [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid (PubChem CID 87858170) has the molecular formula C23H22Cl2F4N2O3 and a molecular weight of 521.34 g/mol. Its IUPAC name is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid
PubChem CID87858170
Molecular FormulaC23H22Cl2F4N2O3
Molecular Weight521.34 g/mol
Exact Mass520.09
IUPAC Name[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C23H22Cl2F4N2O3/c1-3-9-22(16-7-8-18(24)19(25)11-16,14-30(2)20(32)12-23(27,28)29)31(21(33)34)13-15-5-4-6-17(26)10-15/h3-8,10-11H,1,9,12-14H2,2H3,(H,33,34)/t22-/m1/s1
InChIKeyBOXRWSZHLZCMNE-JOCHJYFZSA-N
XLogP6.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.34
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid?
The IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid (CID 87858170) is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid.
What is the SMILES notation for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid?
The canonical SMILES for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid?
The InChIKey is BOXRWSZHLZCMNE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22Cl2F4N2O3/c1-3-9-22(16-7-8-18(24)19(25)11-16,14-30(2)20(32)12-23(27,28)29)31(21(33)34)13-15-5-4-6-17(26)10-15/h3-8,10-11H,1,9,12-14H2,2H3,(H,33,34)/t22-/m1/s1.
What are the key properties of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid?
[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid has a molecular weight of 521.34 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(3-fluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 87858170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).