CID 134810649

C19H18F3N3O4S — CID 134810649

IUPAC—
SMILESO=C1OCC2(CCN([S+](=O)([O-])c3ccc(C(F)(F)F)cc3)C2)N1Cc1ccccn1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)14-4-6-16(7-5-14)30(27,28)24-10-8-18(12-24)13-29-17(26)25(18)11-15-3-1-2-9-23-15/h1-7,9H,8,10-13H2
InChIKeyDCPCOWGRIISRFV-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.10
Rot. Bonds4

About CID 134810649

CID 134810649 (PubChem CID 134810649) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol.

Molecular Properties

Compound NameCID 134810649
PubChem CID134810649
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name—
SMILESO=C1OCC2(CCN([S+](=O)([O-])c3ccc(C(F)(F)F)cc3)C2)N1Cc1ccccn1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)14-4-6-16(7-5-14)30(27,28)24-10-8-18(12-24)13-29-17(26)25(18)11-15-3-1-2-9-23-15/h1-7,9H,8,10-13H2
InChIKeyDCPCOWGRIISRFV-UHFFFAOYSA-N
XLogP3.10
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183042
7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 159865503
4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183515
CID 134794097
CID 134794097
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
(4R)-1-methyl-6-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202192
3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 105095584
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
1-[2-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 4040392
9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
8-(pyridin-2-ylmethyl)-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854522

Frequently Asked Questions

What is the IUPAC name of CID 134810649?
The IUPAC name of CID 134810649 (CID 134810649) is not available.
What is the SMILES notation for CID 134810649?
The canonical SMILES for CID 134810649 is O=C1OCC2(CCN([S+](=O)([O-])c3ccc(C(F)(F)F)cc3)C2)N1Cc1ccccn1.
What is the InChIKey of CID 134810649?
The InChIKey is DCPCOWGRIISRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c20-19(21,22)14-4-6-16(7-5-14)30(27,28)24-10-8-18(12-24)13-29-17(26)25(18)11-15-3-1-2-9-23-15/h1-7,9H,8,10-13H2.
What are the key properties of CID 134810649?
CID 134810649 has a molecular weight of 441.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810649 is sourced from PubChem (CID 134810649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).