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

C23H23Cl2F3N2O3 — CID 69496013

IUPACbenzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H23Cl2F3N2O3/c1-3-11-22(17-9-10-18(24)19(25)12-17,15-29(2)20(31)13-23(26,27)28)30(21(32)33)14-16-7-5-4-6-8-16/h3-10,12H,1,11,13-15H2,2H3,(H,32,33)/t22-/m1/s1
InChIKeyOHFVLCPONZHRGQ-JOCHJYFZSA-N
MW503.35 g/mol
LogP6.36
Rot. Bonds9

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

benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid (PubChem CID 69496013) has the molecular formula C23H23Cl2F3N2O3 and a molecular weight of 503.35 g/mol. Its IUPAC name is benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid
PubChem CID69496013
Molecular FormulaC23H23Cl2F3N2O3
Molecular Weight503.35 g/mol
Exact Mass502.10
IUPAC Namebenzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H23Cl2F3N2O3/c1-3-11-22(17-9-10-18(24)19(25)12-17,15-29(2)20(31)13-23(26,27)28)30(21(32)33)14-16-7-5-4-6-8-16/h3-10,12H,1,11,13-15H2,2H3,(H,32,33)/t22-/m1/s1
InChIKeyOHFVLCPONZHRGQ-JOCHJYFZSA-N
XLogP6.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 56.36
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 benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid (CID 69496013) is benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid?
The InChIKey is OHFVLCPONZHRGQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O3/c1-3-11-22(17-9-10-18(24)19(25)12-17,15-29(2)20(31)13-23(26,27)28)30(21(32)33)14-16-7-5-4-6-8-16/h3-10,12H,1,11,13-15H2,2H3,(H,32,33)/t22-/m1/s1.
What are the key properties of benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid?
benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid has a molecular weight of 503.35 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 69496013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).