2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

C32H33F3N4O4S — CID 59663201

IUPAC2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C32H33F3N4O4S/c33-32(34,35)23-1-3-24(4-2-23)43-25-5-7-26(8-6-25)44(41,42)39-10-9-27-28(18-39)36-19-37-30(27)38-29(40)17-31-14-20-11-21(15-31)13-22(12-20)16-31/h1-8,19-22H,9-18H2,(H,36,37,38,40)
InChIKeySUXFTEIQGUHAFW-UHFFFAOYSA-N
MW626.70 g/mol
LogP6.58
Rot. Bonds7

About 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663201) has the molecular formula C32H33F3N4O4S and a molecular weight of 626.70 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663201
Molecular FormulaC32H33F3N4O4S
Molecular Weight626.70 g/mol
Exact Mass626.22
IUPAC Name2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C32H33F3N4O4S/c33-32(34,35)23-1-3-24(4-2-23)43-25-5-7-26(8-6-25)44(41,42)39-10-9-27-28(18-39)36-19-37-30(27)38-29(40)17-31-14-20-11-21(15-31)13-22(12-20)16-31/h1-8,19-22H,9-18H2,(H,36,37,38,40)
InChIKeySUXFTEIQGUHAFW-UHFFFAOYSA-N
XLogP6.58
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663201) is 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is SUXFTEIQGUHAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4S/c33-32(34,35)23-1-3-24(4-2-23)43-25-5-7-26(8-6-25)44(41,42)39-10-9-27-28(18-39)36-19-37-30(27)38-29(40)17-31-14-20-11-21(15-31)13-22(12-20)16-31/h1-8,19-22H,9-18H2,(H,36,37,38,40).
What are the key properties of 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 626.70 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).