N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

C28H31F3N4O3S — CID 164878165

IUPACN-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCN(C)C1(c2cc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccn2)COC1
InChIInChI=1S/C28H31F3N4O3S/c1-35(2)27(17-38-18-27)25-15-20(13-14-32-25)19-3-8-23(9-4-19)39(36,37)24-10-6-22(7-11-24)34-26-12-5-21(16-33-26)28(29,30)31/h3-5,8-9,12-16,22,24H,6-7,10-11,17-18H2,1-2H3,(H,33,34)
InChIKeyXACVWEIVQXVFGD-UHFFFAOYSA-N
MW560.64 g/mol
LogP5.15
Rot. Bonds7

About N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164878165) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID164878165
Molecular FormulaC28H31F3N4O3S
Molecular Weight560.64 g/mol
Exact Mass560.21
IUPAC NameN-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCN(C)C1(c2cc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccn2)COC1
InChIInChI=1S/C28H31F3N4O3S/c1-35(2)27(17-38-18-27)25-15-20(13-14-32-25)19-3-8-23(9-4-19)39(36,37)24-10-6-22(7-11-24)34-26-12-5-21(16-33-26)28(29,30)31/h3-5,8-9,12-16,22,24H,6-7,10-11,17-18H2,1-2H3,(H,33,34)
InChIKeyXACVWEIVQXVFGD-UHFFFAOYSA-N
XLogP5.15
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878015
N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878074
N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878089
3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 164878231
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid
CID 164878031
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308
N-[4-[4-[2-(triazol-2-yl)-4-pyridinyl]phenyl]sulfanylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164877994
5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine
CID 170266821
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
CID 164878206

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (CID 164878165) is N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is CN(C)C1(c2cc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccn2)COC1.
What is the InChIKey of N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XACVWEIVQXVFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-35(2)27(17-38-18-27)25-15-20(13-14-32-25)19-3-8-23(9-4-19)39(36,37)24-10-6-22(7-11-24)34-26-12-5-21(16-33-26)28(29,30)31/h3-5,8-9,12-16,22,24H,6-7,10-11,17-18H2,1-2H3,(H,33,34).
What are the key properties of N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 560.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164878165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).