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

C19H27F3N2O3S — CID 70862191

IUPAC2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol
SMILESCC1(N2CCC(Nc3cc(S(=O)(=O)C(F)(F)F)ccc3O)CC2)CCCCC1
InChIInChI=1S/C19H27F3N2O3S/c1-18(9-3-2-4-10-18)24-11-7-14(8-12-24)23-16-13-15(5-6-17(16)25)28(26,27)19(20,21)22/h5-6,13-14,23,25H,2-4,7-12H2,1H3
InChIKeyPQWXBVJSFSEZAC-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.28
Rot. Bonds4

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

2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol (PubChem CID 70862191) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol.

Molecular Properties

Compound Name2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol
PubChem CID70862191
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol
SMILESCC1(N2CCC(Nc3cc(S(=O)(=O)C(F)(F)F)ccc3O)CC2)CCCCC1
InChIInChI=1S/C19H27F3N2O3S/c1-18(9-3-2-4-10-18)24-11-7-14(8-12-24)23-16-13-15(5-6-17(16)25)28(26,27)19(20,21)22/h5-6,13-14,23,25H,2-4,7-12H2,1H3
InChIKeyPQWXBVJSFSEZAC-UHFFFAOYSA-N
XLogP4.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
The IUPAC name of 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol (CID 70862191) is 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol.
What is the SMILES notation for 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
The canonical SMILES for 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol is CC1(N2CCC(Nc3cc(S(=O)(=O)C(F)(F)F)ccc3O)CC2)CCCCC1.
What is the InChIKey of 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
The InChIKey is PQWXBVJSFSEZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c1-18(9-3-2-4-10-18)24-11-7-14(8-12-24)23-16-13-15(5-6-17(16)25)28(26,27)19(20,21)22/h5-6,13-14,23,25H,2-4,7-12H2,1H3.
What are the key properties of 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol?
2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol has a molecular weight of 420.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-(trifluoromethylsulfonyl)phenol is sourced from PubChem (CID 70862191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).