CID 162584452

C26H22F3NO6S — CID 162584452

IUPAC—
SMILESNC(=CC=O)[C@@H](CC(=O)[O-])c1ccc(OCc2cccc([S+](=O)(O)c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C26H22F3NO6S/c27-26(28,29)19-6-10-21(11-7-19)37(34,35)22-3-1-2-17(14-22)16-36-20-8-4-18(5-9-20)23(15-25(32)33)24(30)12-13-31/h1-14,23H,15-16H2,(H3-,30,31,32,33,34,35)/t23-/m0/s1
InChIKeyZHAFSGDVFCFUSC-QHCPKHFHSA-N
MW533.52 g/mol
LogP3.94
Rot. Bonds10

About CID 162584452

CID 162584452 (PubChem CID 162584452) has the molecular formula C26H22F3NO6S and a molecular weight of 533.52 g/mol.

Molecular Properties

Compound NameCID 162584452
PubChem CID162584452
Molecular FormulaC26H22F3NO6S
Molecular Weight533.52 g/mol
Exact Mass533.11
IUPAC Name—
SMILESNC(=CC=O)[C@@H](CC(=O)[O-])c1ccc(OCc2cccc([S+](=O)(O)c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C26H22F3NO6S/c27-26(28,29)19-6-10-21(11-7-19)37(34,35)22-3-1-2-17(14-22)16-36-20-8-4-18(5-9-20)23(15-25(32)33)24(30)12-13-31/h1-14,23H,15-16H2,(H3-,30,31,32,33,34,35)/t23-/m0/s1
InChIKeyZHAFSGDVFCFUSC-QHCPKHFHSA-N
XLogP3.94
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 162584447
(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid
CID 162584446
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59300623
2-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
CID 60605202
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
3-[4-[(3-fluorophenyl)methoxy]phenyl]-2,3-dihydroxypropanamide
CID 171869350
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707

Frequently Asked Questions

What is the IUPAC name of CID 162584452?
The IUPAC name of CID 162584452 (CID 162584452) is not available.
What is the SMILES notation for CID 162584452?
The canonical SMILES for CID 162584452 is NC(=CC=O)[C@@H](CC(=O)[O-])c1ccc(OCc2cccc([S+](=O)(O)c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of CID 162584452?
The InChIKey is ZHAFSGDVFCFUSC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F3NO6S/c27-26(28,29)19-6-10-21(11-7-19)37(34,35)22-3-1-2-17(14-22)16-36-20-8-4-18(5-9-20)23(15-25(32)33)24(30)12-13-31/h1-14,23H,15-16H2,(H3-,30,31,32,33,34,35)/t23-/m0/s1.
What are the key properties of CID 162584452?
CID 162584452 has a molecular weight of 533.52 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162584452 is sourced from PubChem (CID 162584452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).