N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C33H37F3N4O6S — CID 134202169

IUPACN-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC45CC6CC(CC(C6)C4)C5)n3)ccc2=O)cc1OC
InChIInChI=1S/C33H37F3N4O6S/c1-45-26-7-5-20(13-27(26)46-2)18-40-19-24(6-8-30(40)42)25-14-28(33(34,35)36)38-31(37-25)47(43,44)9-3-4-29(41)39-32-15-21-10-22(16-32)12-23(11-21)17-32/h5-8,13-14,19,21-23H,3-4,9-12,15-18H2,1-2H3,(H,39,41)
InChIKeyGQVPWRCSKOKXLO-UHFFFAOYSA-N
MW674.74 g/mol
LogP5.03
Rot. Bonds11

About N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 134202169) has the molecular formula C33H37F3N4O6S and a molecular weight of 674.74 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID134202169
Molecular FormulaC33H37F3N4O6S
Molecular Weight674.74 g/mol
Exact Mass674.24
IUPAC NameN-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC45CC6CC(CC(C6)C4)C5)n3)ccc2=O)cc1OC
InChIInChI=1S/C33H37F3N4O6S/c1-45-26-7-5-20(13-27(26)46-2)18-40-19-24(6-8-30(40)42)25-14-28(33(34,35)36)38-31(37-25)47(43,44)9-3-4-29(41)39-32-15-21-10-22(16-32)12-23(11-21)17-32/h5-8,13-14,19,21-23H,3-4,9-12,15-18H2,1-2H3,(H,39,41)
InChIKeyGQVPWRCSKOKXLO-UHFFFAOYSA-N
XLogP5.03
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Bim-BLK-A
CID 134201882
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-pyrrolidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137636069
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(3-methoxypropylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137641192
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N,N-dimethylbutanamide
CID 137643834
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-heptylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137647493
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-piperidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137650063
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(2-methoxyethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137655178
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-pentylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137662165
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146131
4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(trifluoromethyl)phenyl]butanamide
CID 5085524
N-(3,4-dimethoxyphenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 15987712

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 134202169) is N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC45CC6CC(CC(C6)C4)C5)n3)ccc2=O)cc1OC.
What is the InChIKey of N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is GQVPWRCSKOKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O6S/c1-45-26-7-5-20(13-27(26)46-2)18-40-19-24(6-8-30(40)42)25-14-28(33(34,35)36)38-31(37-25)47(43,44)9-3-4-29(41)39-32-15-21-10-22(16-32)12-23(11-21)17-32/h5-8,13-14,19,21-23H,3-4,9-12,15-18H2,1-2H3,(H,39,41).
What are the key properties of N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 674.74 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 134202169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).