N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C32H32F4N4O5S — CID 67200430

IUPACN-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(CC3CCS(=O)(=O)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C32H32F4N4O5S/c1-3-45-24-9-7-23(8-10-24)40-30(38-29-25(31(40)42)5-4-14-37-29)20(2)39(19-21-12-15-46(43,44)16-13-21)28(41)18-22-6-11-27(33)26(17-22)32(34,35)36/h4-11,14,17,20-21H,3,12-13,15-16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyPOPWESYWSLMYMU-HXUWFJFHSA-N
MW660.69 g/mol
LogP5.29
Rot. Bonds9

About N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 67200430) has the molecular formula C32H32F4N4O5S and a molecular weight of 660.69 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID67200430
Molecular FormulaC32H32F4N4O5S
Molecular Weight660.69 g/mol
Exact Mass660.20
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(CC3CCS(=O)(=O)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C32H32F4N4O5S/c1-3-45-24-9-7-23(8-10-24)40-30(38-29-25(31(40)42)5-4-14-37-29)20(2)39(19-21-12-15-46(43,44)16-13-21)28(41)18-22-6-11-27(33)26(17-22)32(34,35)36/h4-11,14,17,20-21H,3,12-13,15-16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyPOPWESYWSLMYMU-HXUWFJFHSA-N
XLogP5.29
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 67200430) is N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(CC3CCS(=O)(=O)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is POPWESYWSLMYMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H32F4N4O5S/c1-3-45-24-9-7-23(8-10-24)40-30(38-29-25(31(40)42)5-4-14-37-29)20(2)39(19-21-12-15-46(43,44)16-13-21)28(41)18-22-6-11-27(33)26(17-22)32(34,35)36/h4-11,14,17,20-21H,3,12-13,15-16,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 660.69 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 67200430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).