4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide

C40H40F3N5O4S — CID 90123148

IUPAC4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)n1
InChIInChI=1S/C40H40F3N5O4S/c1-3-5-20-47(21-6-4-2)39-44-19-17-36(45-39)34-16-13-30(37(49)46-53(51,52)33-15-12-27-9-7-8-10-29(27)24-33)25-35(34)38(50)48-22-18-28-11-14-32(40(41,42)43)23-31(28)26-48/h7-17,19,23-25H,3-6,18,20-22,26H2,1-2H3,(H,46,49)
InChIKeyBCMSQKXOXIBZCM-UHFFFAOYSA-N
MW743.85 g/mol
LogP8.04
Rot. Bonds12

About 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide

4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide (PubChem CID 90123148) has the molecular formula C40H40F3N5O4S and a molecular weight of 743.85 g/mol. Its IUPAC name is 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide.

Molecular Properties

Compound Name4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
PubChem CID90123148
Molecular FormulaC40H40F3N5O4S
Molecular Weight743.85 g/mol
Exact Mass743.28
IUPAC Name4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)n1
InChIInChI=1S/C40H40F3N5O4S/c1-3-5-20-47(21-6-4-2)39-44-19-17-36(45-39)34-16-13-30(37(49)46-53(51,52)33-15-12-27-9-7-8-10-29(27)24-33)25-35(34)38(50)48-22-18-28-11-14-32(40(41,42)43)23-31(28)26-48/h7-17,19,23-25H,3-6,18,20-22,26H2,1-2H3,(H,46,49)
InChIKeyBCMSQKXOXIBZCM-UHFFFAOYSA-N
XLogP8.04
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
The IUPAC name of 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide (CID 90123148) is 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide.
What is the SMILES notation for 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
The canonical SMILES for 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide is CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)n1.
What is the InChIKey of 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
The InChIKey is BCMSQKXOXIBZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N5O4S/c1-3-5-20-47(21-6-4-2)39-44-19-17-36(45-39)34-16-13-30(37(49)46-53(51,52)33-15-12-27-9-7-8-10-29(27)24-33)25-35(34)38(50)48-22-18-28-11-14-32(40(41,42)43)23-31(28)26-48/h7-17,19,23-25H,3-6,18,20-22,26H2,1-2H3,(H,46,49).
What are the key properties of 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide has a molecular weight of 743.85 g/mol, XLogP of 8.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide is sourced from PubChem (CID 90123148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).