5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

C27H29ClF3N5O3S — CID 150673904

IUPAC5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cnc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H29ClF3N5O3S/c28-22-15-21(40(37,38)35-25-9-10-32-17-34-25)16-33-26(22)39-24-8-7-19(14-23(24)36-11-2-1-3-12-36)18-5-4-6-20(13-18)27(29,30)31/h4-6,9-10,13,15-17,19,23-24H,1-3,7-8,11-12,14H2,(H,32,34,35)/t19-,23-,24-/m0/s1
InChIKeyJGLNHPGIMJGATN-IGKWTDBASA-N
MW596.08 g/mol
LogP5.91
Rot. Bonds7

About 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 150673904) has the molecular formula C27H29ClF3N5O3S and a molecular weight of 596.08 g/mol. Its IUPAC name is 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
PubChem CID150673904
Molecular FormulaC27H29ClF3N5O3S
Molecular Weight596.08 g/mol
Exact Mass595.16
IUPAC Name5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cnc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H29ClF3N5O3S/c28-22-15-21(40(37,38)35-25-9-10-32-17-34-25)16-33-26(22)39-24-8-7-19(14-23(24)36-11-2-1-3-12-36)18-5-4-6-20(13-18)27(29,30)31/h4-6,9-10,13,15-17,19,23-24H,1-3,7-8,11-12,14H2,(H,32,34,35)/t19-,23-,24-/m0/s1
InChIKeyJGLNHPGIMJGATN-IGKWTDBASA-N
XLogP5.91
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The IUPAC name of 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 150673904) is 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is O=S(=O)(Nc1ccncn1)c1cnc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCCC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The InChIKey is JGLNHPGIMJGATN-IGKWTDBASA-N. The full InChI is InChI=1S/C27H29ClF3N5O3S/c28-22-15-21(40(37,38)35-25-9-10-32-17-34-25)16-33-26(22)39-24-8-7-19(14-23(24)36-11-2-1-3-12-36)18-5-4-6-20(13-18)27(29,30)31/h4-6,9-10,13,15-17,19,23-24H,1-3,7-8,11-12,14H2,(H,32,34,35)/t19-,23-,24-/m0/s1.
What are the key properties of 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 596.08 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 150673904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).