(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine

C22H24F6N2O — CID 153367551

IUPAC(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCc1cnc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O/c1-13-9-17(22(26,27)28)20(29-12-13)31-19-8-7-15(11-18(19)30(2)3)14-5-4-6-16(10-14)21(23,24)25/h4-6,9-10,12,15,18-19H,7-8,11H2,1-3H3/t15-,18-,19-/m0/s1
InChIKeyRROQVQHOXMYLRX-SNRMKQJTSA-N
MW446.44 g/mol
LogP6.07
Rot. Bonds4

About (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine

(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (PubChem CID 153367551) has the molecular formula C22H24F6N2O and a molecular weight of 446.44 g/mol. Its IUPAC name is (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
PubChem CID153367551
Molecular FormulaC22H24F6N2O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCc1cnc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O/c1-13-9-17(22(26,27)28)20(29-12-13)31-19-8-7-15(11-18(19)30(2)3)14-5-4-6-16(10-14)21(23,24)25/h4-6,9-10,12,15,18-19H,7-8,11H2,1-3H3/t15-,18-,19-/m0/s1
InChIKeyRROQVQHOXMYLRX-SNRMKQJTSA-N
XLogP6.07
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The IUPAC name of (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (CID 153367551) is (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is Cc1cnc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N(C)C)c(C(F)(F)F)c1.
What is the InChIKey of (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The InChIKey is RROQVQHOXMYLRX-SNRMKQJTSA-N. The full InChI is InChI=1S/C22H24F6N2O/c1-13-9-17(22(26,27)28)20(29-12-13)31-19-8-7-15(11-18(19)30(2)3)14-5-4-6-16(10-14)21(23,24)25/h4-6,9-10,12,15,18-19H,7-8,11H2,1-3H3/t15-,18-,19-/m0/s1.
What are the key properties of (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine has a molecular weight of 446.44 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 153367551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).