2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol

C22H33F3N2O4S — CID 59444135

IUPAC2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(=O)(=O)C(F)(F)F)ccc3O)CC2)CC1
InChIInChI=1S/C22H33F3N2O4S/c1-3-14-31-17-6-10-21(2,11-7-17)27-12-8-16(9-13-27)26-19-15-18(4-5-20(19)28)32(29,30)22(23,24)25/h4-5,15-17,26,28H,3,6-14H2,1-2H3
InChIKeyFHNLXIISDSPRED-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.69
Rot. Bonds7

About 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol

2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol (PubChem CID 59444135) has the molecular formula C22H33F3N2O4S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol.

Molecular Properties

Compound Name2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol
PubChem CID59444135
Molecular FormulaC22H33F3N2O4S
Molecular Weight478.58 g/mol
Exact Mass478.21
IUPAC Name2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(=O)(=O)C(F)(F)F)ccc3O)CC2)CC1
InChIInChI=1S/C22H33F3N2O4S/c1-3-14-31-17-6-10-21(2,11-7-17)27-12-8-16(9-13-27)26-19-15-18(4-5-20(19)28)32(29,30)22(23,24)25/h4-5,15-17,26,28H,3,6-14H2,1-2H3
InChIKeyFHNLXIISDSPRED-UHFFFAOYSA-N
XLogP4.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
The IUPAC name of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol (CID 59444135) is 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol.
What is the SMILES notation for 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
The canonical SMILES for 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol is CCCOC1CCC(C)(N2CCC(Nc3cc(S(=O)(=O)C(F)(F)F)ccc3O)CC2)CC1.
What is the InChIKey of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
The InChIKey is FHNLXIISDSPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O4S/c1-3-14-31-17-6-10-21(2,11-7-17)27-12-8-16(9-13-27)26-19-15-18(4-5-20(19)28)32(29,30)22(23,24)25/h4-5,15-17,26,28H,3,6-14H2,1-2H3.
What are the key properties of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol has a molecular weight of 478.58 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol is sourced from PubChem (CID 59444135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).