benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate

C26H23ClF3NO4 — CID 155127975

IUPACbenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H23ClF3NO4/c27-22-15-18(11-13-21(22)26(28,29)30)12-14-23(24(32)34-16-19-7-3-1-4-8-19)31-25(33)35-17-20-9-5-2-6-10-20/h1-11,13,15,23H,12,14,16-17H2,(H,31,33)
InChIKeyJHNPPVMGVOFVOX-UHFFFAOYSA-N
MW505.92 g/mol
LogP6.33
Rot. Bonds9

About benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate

benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 155127975) has the molecular formula C26H23ClF3NO4 and a molecular weight of 505.92 g/mol. Its IUPAC name is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID155127975
Molecular FormulaC26H23ClF3NO4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H23ClF3NO4/c27-22-15-18(11-13-21(22)26(28,29)30)12-14-23(24(32)34-16-19-7-3-1-4-8-19)31-25(33)35-17-20-9-5-2-6-10-20/h1-11,13,15,23H,12,14,16-17H2,(H,31,33)
InChIKeyJHNPPVMGVOFVOX-UHFFFAOYSA-N
XLogP6.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate (CID 155127975) is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate is O=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is JHNPPVMGVOFVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO4/c27-22-15-18(11-13-21(22)26(28,29)30)12-14-23(24(32)34-16-19-7-3-1-4-8-19)31-25(33)35-17-20-9-5-2-6-10-20/h1-11,13,15,23H,12,14,16-17H2,(H,31,33).
What are the key properties of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 505.92 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 155127975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).