CID 163620482

C20H20F3N2O5SSi — CID 163620482

IUPAC—
SMILESC[C@H]1C([Si])N(c2ccc(OC(F)(F)F)cc2)CCN1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C20H20F3N2O5SSi/c1-13-19(32)24(15-5-7-16(8-6-15)30-20(21,22)23)9-10-25(13)31(28,29)17-4-2-3-14(11-17)12-18(26)27/h2-8,11,13,19H,9-10,12H2,1H3,(H,26,27)/t13-,19?/m0/s1
InChIKeyDCIOKJYLZBZNGU-YTJLLHSVSA-N
MW485.54 g/mol
LogP2.61
Rot. Bonds6

About CID 163620482

CID 163620482 (PubChem CID 163620482) has the molecular formula C20H20F3N2O5SSi and a molecular weight of 485.54 g/mol.

Molecular Properties

Compound NameCID 163620482
PubChem CID163620482
Molecular FormulaC20H20F3N2O5SSi
Molecular Weight485.54 g/mol
Exact Mass485.08
IUPAC Name—
SMILESC[C@H]1C([Si])N(c2ccc(OC(F)(F)F)cc2)CCN1S(=O)(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C20H20F3N2O5SSi/c1-13-19(32)24(15-5-7-16(8-6-15)30-20(21,22)23)9-10-25(13)31(28,29)17-4-2-3-14(11-17)12-18(26)27/h2-8,11,13,19H,9-10,12H2,1H3,(H,26,27)/t13-,19?/m0/s1
InChIKeyDCIOKJYLZBZNGU-YTJLLHSVSA-N
XLogP2.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 68958087
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
CID 143144519
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 143144511
2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 71198247
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 162581558
2-[3-[(2R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-2-sulfanylpiperazin-1-yl]sulfonylphenyl]acetic acid
CID 162581564
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 7042227
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 79370569

Frequently Asked Questions

What is the IUPAC name of CID 163620482?
The IUPAC name of CID 163620482 (CID 163620482) is not available.
What is the SMILES notation for CID 163620482?
The canonical SMILES for CID 163620482 is C[C@H]1C([Si])N(c2ccc(OC(F)(F)F)cc2)CCN1S(=O)(=O)c1cccc(CC(=O)O)c1.
What is the InChIKey of CID 163620482?
The InChIKey is DCIOKJYLZBZNGU-YTJLLHSVSA-N. The full InChI is InChI=1S/C20H20F3N2O5SSi/c1-13-19(32)24(15-5-7-16(8-6-15)30-20(21,22)23)9-10-25(13)31(28,29)17-4-2-3-14(11-17)12-18(26)27/h2-8,11,13,19H,9-10,12H2,1H3,(H,26,27)/t13-,19?/m0/s1.
What are the key properties of CID 163620482?
CID 163620482 has a molecular weight of 485.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163620482 is sourced from PubChem (CID 163620482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).