(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine

C27H31F3N4O3S — CID 157413237

IUPAC(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCc1ccc(C(F)(F)F)cc1[C@H]1CC[C@H](Oc2ccc(S(=O)(=O)Cc3ccncn3)c(C)n2)[C@@H](N(C)C)C1
InChIInChI=1S/C27H31F3N4O3S/c1-17-5-7-20(27(28,29)30)14-22(17)19-6-8-24(23(13-19)34(3)4)37-26-10-9-25(18(2)33-26)38(35,36)15-21-11-12-31-16-32-21/h5,7,9-12,14,16,19,23-24H,6,8,13,15H2,1-4H3/t19-,23-,24-/m0/s1
InChIKeyBONQJERDBZQADY-IGKWTDBASA-N
MW548.63 g/mol
LogP5.13
Rot. Bonds7

About (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine

(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine (PubChem CID 157413237) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine
PubChem CID157413237
Molecular FormulaC27H31F3N4O3S
Molecular Weight548.63 g/mol
Exact Mass548.21
IUPAC Name(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCc1ccc(C(F)(F)F)cc1[C@H]1CC[C@H](Oc2ccc(S(=O)(=O)Cc3ccncn3)c(C)n2)[C@@H](N(C)C)C1
InChIInChI=1S/C27H31F3N4O3S/c1-17-5-7-20(27(28,29)30)14-22(17)19-6-8-24(23(13-19)34(3)4)37-26-10-9-25(18(2)33-26)38(35,36)15-21-11-12-31-16-32-21/h5,7,9-12,14,16,19,23-24H,6,8,13,15H2,1-4H3/t19-,23-,24-/m0/s1
InChIKeyBONQJERDBZQADY-IGKWTDBASA-N
XLogP5.13
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine with MolForge

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Related Compounds

6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 150893182
4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine
CID 159679675
(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 161426541
N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 153367569
6-[2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-5-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 162454353
6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 153367483
(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;formic acid
CID 159363255
2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 148846725
(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,5-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-N-methyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine
CID 163877858
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433750
4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429696
(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367551

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The IUPAC name of (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine (CID 157413237) is (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine is Cc1ccc(C(F)(F)F)cc1[C@H]1CC[C@H](Oc2ccc(S(=O)(=O)Cc3ccncn3)c(C)n2)[C@@H](N(C)C)C1.
What is the InChIKey of (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The InChIKey is BONQJERDBZQADY-IGKWTDBASA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-17-5-7-20(27(28,29)30)14-22(17)19-6-8-24(23(13-19)34(3)4)37-26-10-9-25(18(2)33-26)38(35,36)15-21-11-12-31-16-32-21/h5,7,9-12,14,16,19,23-24H,6,8,13,15H2,1-4H3/t19-,23-,24-/m0/s1.
What are the key properties of (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine?
(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine has a molecular weight of 548.63 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 157413237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).