4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine

C27H29F3N4O3S — CID 159679675

IUPAC4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine
SMILESO=S(=O)(Cc1ccncn1)c1ccc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1
InChIInChI=1S/C27H29F3N4O3S/c28-27(29,30)21-5-3-4-19(14-21)20-6-8-25(24(15-20)34-12-1-2-13-34)37-26-9-7-23(16-32-26)38(35,36)17-22-10-11-31-18-33-22/h3-5,7,9-11,14,16,18,20,24-25H,1-2,6,8,12-13,15,17H2/t20-,24-,25-/m0/s1
InChIKeyKHHFKAFALZREAN-OPXMRZJTSA-N
MW546.62 g/mol
LogP5.04
Rot. Bonds7

About 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine

4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine (PubChem CID 159679675) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine.

Molecular Properties

Compound Name4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine
PubChem CID159679675
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC Name4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine
SMILESO=S(=O)(Cc1ccncn1)c1ccc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1
InChIInChI=1S/C27H29F3N4O3S/c28-27(29,30)21-5-3-4-19(14-21)20-6-8-25(24(15-20)34-12-1-2-13-34)37-26-9-7-23(16-32-26)38(35,36)17-22-10-11-31-18-33-22/h3-5,7,9-11,14,16,18,20,24-25H,1-2,6,8,12-13,15,17H2/t20-,24-,25-/m0/s1
InChIKeyKHHFKAFALZREAN-OPXMRZJTSA-N
XLogP5.04
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide
CID 151466376
[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate
CID 153367507
4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid
CID 159316018
(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
(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
N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide
CID 146890851
6-[2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-5-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 162454353
(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
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
(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;formic acid
CID 159363256
sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate
CID 153367533

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine?
The IUPAC name of 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine (CID 159679675) is 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine.
What is the SMILES notation for 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine?
The canonical SMILES for 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine is O=S(=O)(Cc1ccncn1)c1ccc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1.
What is the InChIKey of 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine?
The InChIKey is KHHFKAFALZREAN-OPXMRZJTSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c28-27(29,30)21-5-3-4-19(14-21)20-6-8-25(24(15-20)34-12-1-2-13-34)37-26-9-7-23(16-32-26)38(35,36)17-22-10-11-31-18-33-22/h3-5,7,9-11,14,16,18,20,24-25H,1-2,6,8,12-13,15,17H2/t20-,24-,25-/m0/s1.
What are the key properties of 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine?
4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine has a molecular weight of 546.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine is sourced from PubChem (CID 159679675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).