3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H18Cl2F3NO4 — CID 170882128

IUPAC3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Cl)c(Cl)cc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18Cl2F3NO4/c26-20-9-13(19(11-21(20)27)25(28,29)30)10-22(23(32)33)31-24(34)35-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,11,18,22H,10,12H2,(H,31,34)(H,32,33)
InChIKeyWURCHSVBMVPCEN-UHFFFAOYSA-N
MW524.32 g/mol
LogP6.55
Rot. Bonds6

About 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882128) has the molecular formula C25H18Cl2F3NO4 and a molecular weight of 524.32 g/mol. Its IUPAC name is 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882128
Molecular FormulaC25H18Cl2F3NO4
Molecular Weight524.32 g/mol
Exact Mass523.06
IUPAC Name3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Cl)c(Cl)cc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18Cl2F3NO4/c26-20-9-13(19(11-21(20)27)25(28,29)30)10-22(23(32)33)31-24(34)35-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,11,18,22H,10,12H2,(H,31,34)(H,32,33)
InChIKeyWURCHSVBMVPCEN-UHFFFAOYSA-N
XLogP6.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.32
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 170882122
3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882371
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 170882624
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid
CID 171419392
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882375
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 155892767
3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 132583427

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882128) is 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(Cl)c(Cl)cc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is WURCHSVBMVPCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3NO4/c26-20-9-13(19(11-21(20)27)25(28,29)30)10-22(23(32)33)31-24(34)35-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,11,18,22H,10,12H2,(H,31,34)(H,32,33).
What are the key properties of 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 524.32 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).