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

C25H27ClF3N5O3S — CID 151249437

IUPAC6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCc1nc(O[C@H]2CC[C@H](c3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Nc1ccncn1
InChIInChI=1S/C25H27ClF3N5O3S/c1-15-22(38(35,36)33-23-8-9-30-14-31-23)6-7-24(32-15)37-21-5-4-16(12-20(21)34(2)3)17-10-18(25(27,28)29)13-19(26)11-17/h6-11,13-14,16,20-21H,4-5,12H2,1-3H3,(H,30,31,33)/t16-,20-,21-/m0/s1
InChIKeyNRZVXYUQQOJUNU-NDXORKPFSA-N
MW570.04 g/mol
LogP5.30
Rot. Bonds7

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

6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 151249437) has the molecular formula C25H27ClF3N5O3S and a molecular weight of 570.04 g/mol. Its IUPAC name is 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
PubChem CID151249437
Molecular FormulaC25H27ClF3N5O3S
Molecular Weight570.04 g/mol
Exact Mass569.15
IUPAC Name6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCc1nc(O[C@H]2CC[C@H](c3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Nc1ccncn1
InChIInChI=1S/C25H27ClF3N5O3S/c1-15-22(38(35,36)33-23-8-9-30-14-31-23)6-7-24(32-15)37-21-5-4-16(12-20(21)34(2)3)17-10-18(25(27,28)29)13-19(26)11-17/h6-11,13-14,16,20-21H,4-5,12H2,1-3H3,(H,30,31,33)/t16-,20-,21-/m0/s1
InChIKeyNRZVXYUQQOJUNU-NDXORKPFSA-N
XLogP5.30
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The IUPAC name of 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 151249437) is 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide is Cc1nc(O[C@H]2CC[C@H](c3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Nc1ccncn1.
What is the InChIKey of 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The InChIKey is NRZVXYUQQOJUNU-NDXORKPFSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3S/c1-15-22(38(35,36)33-23-8-9-30-14-31-23)6-7-24(32-15)37-21-5-4-16(12-20(21)34(2)3)17-10-18(25(27,28)29)13-19(26)11-17/h6-11,13-14,16,20-21H,4-5,12H2,1-3H3,(H,30,31,33)/t16-,20-,21-/m0/s1.
What are the key properties of 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 570.04 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S,4S)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 151249437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).