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

C24H25Cl2F3N2O3 — CID 69496088

IUPAC[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C24H25Cl2F3N2O3/c1-4-11-23(18-9-10-19(25)20(26)12-18,15-30(3)21(32)13-24(27,28)29)31(22(33)34)14-17-7-5-16(2)6-8-17/h4-10,12H,1,11,13-15H2,2-3H3,(H,33,34)/t23-/m1/s1
InChIKeyXPFVOCASDLUVMZ-HSZRJFAPSA-N
MW517.38 g/mol
LogP6.66
Rot. Bonds9

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

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid (PubChem CID 69496088) has the molecular formula C24H25Cl2F3N2O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid
PubChem CID69496088
Molecular FormulaC24H25Cl2F3N2O3
Molecular Weight517.38 g/mol
Exact Mass516.12
IUPAC Name[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C24H25Cl2F3N2O3/c1-4-11-23(18-9-10-19(25)20(26)12-18,15-30(3)21(32)13-24(27,28)29)31(22(33)34)14-17-7-5-16(2)6-8-17/h4-10,12H,1,11,13-15H2,2-3H3,(H,33,34)/t23-/m1/s1
InChIKeyXPFVOCASDLUVMZ-HSZRJFAPSA-N
XLogP6.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 56.66
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]-[(4-methylphenyl)methyl]carbamic acid?
The IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid (CID 69496088) is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)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]-[(4-methylphenyl)methyl]carbamic acid?
The canonical SMILES for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(C)cc1)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]-[(4-methylphenyl)methyl]carbamic acid?
The InChIKey is XPFVOCASDLUVMZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25Cl2F3N2O3/c1-4-11-23(18-9-10-19(25)20(26)12-18,15-30(3)21(32)13-24(27,28)29)31(22(33)34)14-17-7-5-16(2)6-8-17/h4-10,12H,1,11,13-15H2,2-3H3,(H,33,34)/t23-/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]-[(4-methylphenyl)methyl]carbamic acid?
[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-[(4-methylphenyl)methyl]carbamic acid has a molecular weight of 517.38 g/mol, XLogP of 6.66, 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]-[(4-methylphenyl)methyl]carbamic acid is sourced from PubChem (CID 69496088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).