[(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium

C27H22ClF3NO4+ — CID 172539254

IUPAC[(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium
SMILESC=[N+](C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C27H21ClF3NO4/c1-32(24(25(33)34)13-11-16-10-12-22(23(28)14-16)27(29,30)31)26(35)36-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-10,12,14,21,24H,1,11,13,15H2/p+1/t24-/m0/s1
InChIKeyUWWSYDYJSBWFOB-DEOSSOPVSA-O
MW516.92 g/mol
LogP6.41
Rot. Bonds7

About [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium

[(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium (PubChem CID 172539254) has the molecular formula C27H22ClF3NO4+ and a molecular weight of 516.92 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium
PubChem CID172539254
Molecular FormulaC27H22ClF3NO4+
Molecular Weight516.92 g/mol
Exact Mass516.12
IUPAC Name[(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium
SMILESC=[N+](C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C27H21ClF3NO4/c1-32(24(25(33)34)13-11-16-10-12-22(23(28)14-16)27(29,30)31)26(35)36-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-10,12,14,21,24H,1,11,13,15H2/p+1/t24-/m0/s1
InChIKeyUWWSYDYJSBWFOB-DEOSSOPVSA-O
XLogP6.41
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 171576000
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182
(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 146517437
3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882128
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 170882122
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 177277451
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 165488514
3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 132583427
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium?
The IUPAC name of [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium (CID 172539254) is [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium.
What is the SMILES notation for [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium?
The canonical SMILES for [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium is C=[N+](C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium?
The InChIKey is UWWSYDYJSBWFOB-DEOSSOPVSA-O. The full InChI is InChI=1S/C27H21ClF3NO4/c1-32(24(25(33)34)13-11-16-10-12-22(23(28)14-16)27(29,30)31)26(35)36-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-10,12,14,21,24H,1,11,13,15H2/p+1/t24-/m0/s1.
What are the key properties of [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium?
[(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium has a molecular weight of 516.92 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium is sourced from PubChem (CID 172539254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).