ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane

C39H64F3N3S — CID 143670885

IUPACethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane
SMILESCC.CC.CC.CC.CC.CCC.Cc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)CNSCC(F)(F)F)ccc32)cc1
InChIInChI=1S/C26H26F3N3S.C3H8.5C2H6/c1-18-8-11-23(12-9-18)32-24-13-10-21(14-22(24)16-30-32)25(20-6-4-3-5-7-20)19(2)15-31-33-17-26(27,28)29;1-3-2;5*1-2/h3-14,16,19,25,31H,15,17H2,1-2H3;3H2,1-2H3;5*1-2H3
InChIKeyXDEWWCAVQZPMKH-UHFFFAOYSA-N
MW664.02 g/mol
LogP13.45
Rot. Bonds8

About ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane

ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane (PubChem CID 143670885) has the molecular formula C39H64F3N3S and a molecular weight of 664.02 g/mol. Its IUPAC name is ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane.

Molecular Properties

Compound Nameethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane
PubChem CID143670885
Molecular FormulaC39H64F3N3S
Molecular Weight664.02 g/mol
Exact Mass663.48
IUPAC Nameethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane
SMILESCC.CC.CC.CC.CC.CCC.Cc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)CNSCC(F)(F)F)ccc32)cc1
InChIInChI=1S/C26H26F3N3S.C3H8.5C2H6/c1-18-8-11-23(12-9-18)32-24-13-10-21(14-22(24)16-30-32)25(20-6-4-3-5-7-20)19(2)15-31-33-17-26(27,28)29;1-3-2;5*1-2/h3-14,16,19,25,31H,15,17H2,1-2H3;3H2,1-2H3;5*1-2H3
InChIKeyXDEWWCAVQZPMKH-UHFFFAOYSA-N
XLogP13.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.02
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-prop-1-en-2-ylpropan-1-amine
CID 143670879
N-[2,2-dimethyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenylpropyl]-5-methyl-1,3-thiazol-2-amine
CID 143670853
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
CID 59252893
2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
CID 59251063
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
CID 174601440
[1-(4-methylphenyl)indazol-5-yl]methanol
CID 134163742
N-benzyl-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanamine
CID 59437304
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]sulfanyl-1-phenylpropan-2-yl]acetamide
CID 59339912
difluoromethane;3-[hydroxy-(1-phenylindazol-5-yl)methyl]phenol
CID 143372345
3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide
CID 59252835
N-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 68708258

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane?
The IUPAC name of ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane (CID 143670885) is ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane.
What is the SMILES notation for ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane?
The canonical SMILES for ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane is CC.CC.CC.CC.CC.CCC.Cc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)CNSCC(F)(F)F)ccc32)cc1.
What is the InChIKey of ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane?
The InChIKey is XDEWWCAVQZPMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3S.C3H8.5C2H6/c1-18-8-11-23(12-9-18)32-24-13-10-21(14-22(24)16-30-32)25(20-6-4-3-5-7-20)19(2)15-31-33-17-26(27,28)29;1-3-2;5*1-2/h3-14,16,19,25,31H,15,17H2,1-2H3;3H2,1-2H3;5*1-2H3.
What are the key properties of ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane?
ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane has a molecular weight of 664.02 g/mol, XLogP of 13.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-[1-(4-methylphenyl)indazol-5-yl]-3-phenyl-N-(2,2,2-trifluoroethylsulfanyl)propan-1-amine;propane is sourced from PubChem (CID 143670885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).