CID 154665390

C23H26F3N2O4S+ — CID 154665390

IUPAC—
SMILESCC[S+](=O)(O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2)N(C(=O)C2CCO2)CC1(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-2-33(30,31)27-21-19(28(14-23(21,25)26)22(29)20-9-10-32-20)12-15-5-3-6-16(11-15)17-7-4-8-18(24)13-17/h3-8,11,13,19-21H,2,9-10,12,14H2,1H3,(H-,27,30,31)/p+1/t19-,20?,21+/m0/s1
InChIKeyKZZOKXZXDSQIPG-SIGULFFNSA-O
MW483.53 g/mol
LogP3.54
Rot. Bonds7

About CID 154665390

CID 154665390 (PubChem CID 154665390) has the molecular formula C23H26F3N2O4S+ and a molecular weight of 483.53 g/mol.

Molecular Properties

Compound NameCID 154665390
PubChem CID154665390
Molecular FormulaC23H26F3N2O4S+
Molecular Weight483.53 g/mol
Exact Mass483.16
IUPAC Name—
SMILESCC[S+](=O)(O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2)N(C(=O)C2CCO2)CC1(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-2-33(30,31)27-21-19(28(14-23(21,25)26)22(29)20-9-10-32-20)12-15-5-3-6-16(11-15)17-7-4-8-18(24)13-17/h3-8,11,13,19-21H,2,9-10,12,14H2,1H3,(H-,27,30,31)/p+1/t19-,20?,21+/m0/s1
InChIKeyKZZOKXZXDSQIPG-SIGULFFNSA-O
XLogP3.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617542
CID 154665197
CID 154665197
N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617125
N-[(6S,7S)-6-[[3-(3-fluorophenyl)phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036560
N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617475
ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
CID 154665150
N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide
CID 155044157
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 156533969
tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382022
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 162749641
1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 169174003

Frequently Asked Questions

What is the IUPAC name of CID 154665390?
The IUPAC name of CID 154665390 (CID 154665390) is not available.
What is the SMILES notation for CID 154665390?
The canonical SMILES for CID 154665390 is CC[S+](=O)(O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2)N(C(=O)C2CCO2)CC1(F)F.
What is the InChIKey of CID 154665390?
The InChIKey is KZZOKXZXDSQIPG-SIGULFFNSA-O. The full InChI is InChI=1S/C23H25F3N2O4S/c1-2-33(30,31)27-21-19(28(14-23(21,25)26)22(29)20-9-10-32-20)12-15-5-3-6-16(11-15)17-7-4-8-18(24)13-17/h3-8,11,13,19-21H,2,9-10,12,14H2,1H3,(H-,27,30,31)/p+1/t19-,20?,21+/m0/s1.
What are the key properties of CID 154665390?
CID 154665390 has a molecular weight of 483.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154665390 is sourced from PubChem (CID 154665390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).