CID 134787462

C18H19F3N4O4S — CID 134787462

IUPAC—
SMILESO=C(c1cnn2c1CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2)N1CCOCC1
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)13-2-1-3-14(10-13)30(27,28)24-4-5-25-16(12-24)15(11-22-25)17(26)23-6-8-29-9-7-23/h1-3,10-11H,4-9,12H2
InChIKeyRCWVWQBCAKZMAR-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.79
Rot. Bonds3

About CID 134787462

CID 134787462 (PubChem CID 134787462) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol.

Molecular Properties

Compound NameCID 134787462
PubChem CID134787462
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name—
SMILESO=C(c1cnn2c1CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2)N1CCOCC1
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)13-2-1-3-14(10-13)30(27,28)24-4-5-25-16(12-24)15(11-22-25)17(26)23-6-8-29-9-7-23/h1-3,10-11H,4-9,12H2
InChIKeyRCWVWQBCAKZMAR-UHFFFAOYSA-N
XLogP1.79
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 134796825
CID 134796825
N-[2-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 31813108
CID 134796361
CID 134796361
morpholin-4-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109184685
CID 134787406
CID 134787406
CID 134798005
CID 134798005
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 112810065
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
N,5-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 78850481

Frequently Asked Questions

What is the IUPAC name of CID 134787462?
The IUPAC name of CID 134787462 (CID 134787462) is not available.
What is the SMILES notation for CID 134787462?
The canonical SMILES for CID 134787462 is O=C(c1cnn2c1CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2)N1CCOCC1.
What is the InChIKey of CID 134787462?
The InChIKey is RCWVWQBCAKZMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c19-18(20,21)13-2-1-3-14(10-13)30(27,28)24-4-5-25-16(12-24)15(11-22-25)17(26)23-6-8-29-9-7-23/h1-3,10-11H,4-9,12H2.
What are the key properties of CID 134787462?
CID 134787462 has a molecular weight of 444.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787462 is sourced from PubChem (CID 134787462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).