N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine

C22H18F3N3OS — CID 168965748

IUPACN-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine
SMILESCSNCc1nn(-c2ccc(C(F)(F)F)cc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C22H18F3N3OS/c1-30-26-14-20-19-13-18(29-17-5-3-2-4-6-17)11-12-21(19)28(27-20)16-9-7-15(8-10-16)22(23,24)25/h2-13,26H,14H2,1H3
InChIKeyQKKPVUFRQJMUQC-UHFFFAOYSA-N
MW429.47 g/mol
LogP6.20
Rot. Bonds6

About N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine

N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine (PubChem CID 168965748) has the molecular formula C22H18F3N3OS and a molecular weight of 429.47 g/mol. Its IUPAC name is N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine.

Molecular Properties

Compound NameN-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine
PubChem CID168965748
Molecular FormulaC22H18F3N3OS
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC NameN-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine
SMILESCSNCc1nn(-c2ccc(C(F)(F)F)cc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C22H18F3N3OS/c1-30-26-14-20-19-13-18(29-17-5-3-2-4-6-17)11-12-21(19)28(27-20)16-9-7-15(8-10-16)22(23,24)25/h2-13,26H,14H2,1H3
InChIKeyQKKPVUFRQJMUQC-UHFFFAOYSA-N
XLogP6.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine?
The IUPAC name of N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine (CID 168965748) is N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine.
What is the SMILES notation for N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine?
The canonical SMILES for N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine is CSNCc1nn(-c2ccc(C(F)(F)F)cc2)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine?
The InChIKey is QKKPVUFRQJMUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c1-30-26-14-20-19-13-18(29-17-5-3-2-4-6-17)11-12-21(19)28(27-20)16-9-7-15(8-10-16)22(23,24)25/h2-13,26H,14H2,1H3.
What are the key properties of N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine?
N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine has a molecular weight of 429.47 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-1-[5-phenoxy-1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methanamine is sourced from PubChem (CID 168965748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).