2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

C24H19F3N2O4 — CID 170882018

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)F)nc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)21-10-9-14(12-28-21)11-20(22(30)31)29-23(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20H,11,13H2,(H,29,32)(H,30,31)
InChIKeyLFPSUCUSQIRQKF-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.63
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 170882018) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID170882018
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)F)nc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)21-10-9-14(12-28-21)11-20(22(30)31)29-23(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20H,11,13H2,(H,29,32)(H,30,31)
InChIKeyLFPSUCUSQIRQKF-UHFFFAOYSA-N
XLogP4.63
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169024955
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 67243132
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-morpholin-4-yl-3-pyridinyl)propanoic acid
CID 170882100
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 170882362
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882375
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
3-[4-[bis(ethylperoxy)phosphoryl-difluoromethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 19002309
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 170882018) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is O=C(NC(Cc1ccc(C(F)(F)F)nc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is LFPSUCUSQIRQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c25-24(26,27)21-10-9-14(12-28-21)11-20(22(30)31)29-23(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20H,11,13H2,(H,29,32)(H,30,31).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 456.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 170882018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).