benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C33H27ClF3NO4 — CID 155128037

IUPACbenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESO=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H27ClF3NO4/c34-29-18-21(14-16-28(29)33(35,36)37)15-17-30(31(39)41-19-22-8-2-1-3-9-22)38-32(40)42-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-14,16,18,27,30H,15,17,19-20H2,(H,38,40)
InChIKeyUCKLTIZOWDQXDT-UHFFFAOYSA-N
MW594.03 g/mol
LogP7.94
Rot. Bonds9

About benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 155128037) has the molecular formula C33H27ClF3NO4 and a molecular weight of 594.03 g/mol. Its IUPAC name is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID155128037
Molecular FormulaC33H27ClF3NO4
Molecular Weight594.03 g/mol
Exact Mass593.16
IUPAC Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESO=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H27ClF3NO4/c34-29-18-21(14-16-28(29)33(35,36)37)15-17-30(31(39)41-19-22-8-2-1-3-9-22)38-32(40)42-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-14,16,18,27,30H,15,17,19-20H2,(H,38,40)
InChIKeyUCKLTIZOWDQXDT-UHFFFAOYSA-N
XLogP7.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.03
LogP ≤ 57.94
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-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 155128037) is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is O=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is UCKLTIZOWDQXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF3NO4/c34-29-18-21(14-16-28(29)33(35,36)37)15-17-30(31(39)41-19-22-8-2-1-3-9-22)38-32(40)42-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-14,16,18,27,30H,15,17,19-20H2,(H,38,40).
What are the key properties of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 594.03 g/mol, XLogP of 7.94, 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-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 155128037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).