CID 134801178

C25H24F4N2O3S — CID 134801178

IUPAC—
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C25H24F4N2O3S/c1-34-24-10-9-20(26)14-23(24)18-7-5-17(6-8-18)15-31-12-11-21(16-31)30-35(32,33)22-4-2-3-19(13-22)25(27,28)29/h2-10,13-14,21H,11-12,15-16H2,1H3,(H-,30,32,33)
InChIKeySGMVJURGOUPMBH-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.29
Rot. Bonds7

About CID 134801178

CID 134801178 (PubChem CID 134801178) has the molecular formula C25H24F4N2O3S and a molecular weight of 508.54 g/mol.

Molecular Properties

Compound NameCID 134801178
PubChem CID134801178
Molecular FormulaC25H24F4N2O3S
Molecular Weight508.54 g/mol
Exact Mass508.14
IUPAC Name—
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C25H24F4N2O3S/c1-34-24-10-9-20(26)14-23(24)18-7-5-17(6-8-18)15-31-12-11-21(16-31)30-35(32,33)22-4-2-3-19(13-22)25(27,28)29/h2-10,13-14,21H,11-12,15-16H2,1H3,(H-,30,32,33)
InChIKeySGMVJURGOUPMBH-UHFFFAOYSA-N
XLogP5.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 134803999
CID 134803999
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 160934077
1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 134801120
CID 134803031
CID 134803031
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123995478
N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 134803410
N-cyclobutyl-1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidine-2-carboxamide
CID 134802121
N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 134802964
2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 130225287
N-[1-(3-methoxyphenyl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 67407391
2-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959801
methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041

Frequently Asked Questions

What is the IUPAC name of CID 134801178?
The IUPAC name of CID 134801178 (CID 134801178) is not available.
What is the SMILES notation for CID 134801178?
The canonical SMILES for CID 134801178 is COc1ccc(F)cc1-c1ccc(CN2CCC(N[S+](=O)([O-])c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of CID 134801178?
The InChIKey is SGMVJURGOUPMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O3S/c1-34-24-10-9-20(26)14-23(24)18-7-5-17(6-8-18)15-31-12-11-21(16-31)30-35(32,33)22-4-2-3-19(13-22)25(27,28)29/h2-10,13-14,21H,11-12,15-16H2,1H3,(H-,30,32,33).
What are the key properties of CID 134801178?
CID 134801178 has a molecular weight of 508.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801178 is sourced from PubChem (CID 134801178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).