1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride

C18H29Cl2F4N3O3S — CID 175873884

IUPAC1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride
SMILESCC(C)(CC1CCC(NS(=O)(=O)C(F)(F)F)CC1)NC[C@H](O)c1cncc(F)c1.Cl.Cl
InChIInChI=1S/C18H27F4N3O3S.2ClH/c1-17(2,24-11-16(26)13-7-14(19)10-23-9-13)8-12-3-5-15(6-4-12)25-29(27,28)18(20,21)22;;/h7,9-10,12,15-16,24-26H,3-6,8,11H2,1-2H3;2*1H/t12?,15?,16-;;/m0../s1
InChIKeyQXZSNICQDDUKKS-OSRZDSTPSA-N
MW514.41 g/mol
LogP3.85
Rot. Bonds8

About 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride

1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride (PubChem CID 175873884) has the molecular formula C18H29Cl2F4N3O3S and a molecular weight of 514.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride
PubChem CID175873884
Molecular FormulaC18H29Cl2F4N3O3S
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride
SMILESCC(C)(CC1CCC(NS(=O)(=O)C(F)(F)F)CC1)NC[C@H](O)c1cncc(F)c1.Cl.Cl
InChIInChI=1S/C18H27F4N3O3S.2ClH/c1-17(2,24-11-16(26)13-7-14(19)10-23-9-13)8-12-3-5-15(6-4-12)25-29(27,28)18(20,21)22;;/h7,9-10,12,15-16,24-26H,3-6,8,11H2,1-2H3;2*1H/t12?,15?,16-;;/m0../s1
InChIKeyQXZSNICQDDUKKS-OSRZDSTPSA-N
XLogP3.85
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride?
The IUPAC name of 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride (CID 175873884) is 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride is CC(C)(CC1CCC(NS(=O)(=O)C(F)(F)F)CC1)NC[C@H](O)c1cncc(F)c1.Cl.Cl.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride?
The InChIKey is QXZSNICQDDUKKS-OSRZDSTPSA-N. The full InChI is InChI=1S/C18H27F4N3O3S.2ClH/c1-17(2,24-11-16(26)13-7-14(19)10-23-9-13)8-12-3-5-15(6-4-12)25-29(27,28)18(20,21)22;;/h7,9-10,12,15-16,24-26H,3-6,8,11H2,1-2H3;2*1H/t12?,15?,16-;;/m0../s1.
What are the key properties of 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride?
1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride has a molecular weight of 514.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 175873884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).