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

C30H27F5N4O4S — CID 57390209

IUPACN-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F5N4O4S/c1-18(28-37-27-23(3-2-12-36-27)29(41)39(28)22-7-5-21(31)6-8-22)38(17-19-10-13-44(42,43)14-11-19)26(40)16-20-4-9-25(32)24(15-20)30(33,34)35/h2-9,12,15,18-19H,10-11,13-14,16-17H2,1H3/t18-/m1/s1
InChIKeyCEOMDOWGTNXPJQ-GOSISDBHSA-N
MW634.63 g/mol
LogP5.03
Rot. Bonds7

About N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-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-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 57390209) has the molecular formula C30H27F5N4O4S and a molecular weight of 634.63 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-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-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID57390209
Molecular FormulaC30H27F5N4O4S
Molecular Weight634.63 g/mol
Exact Mass634.17
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F5N4O4S/c1-18(28-37-27-23(3-2-12-36-27)29(41)39(28)22-7-5-21(31)6-8-22)38(17-19-10-13-44(42,43)14-11-19)26(40)16-20-4-9-25(32)24(15-20)30(33,34)35/h2-9,12,15,18-19H,10-11,13-14,16-17H2,1H3/t18-/m1/s1
InChIKeyCEOMDOWGTNXPJQ-GOSISDBHSA-N
XLogP5.03
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1R)-1-[3-(4-Chlorophenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-2-yl]ethyl][2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]aminomethyl]tetrahydro-4H-thiopyran 1,1-dioxide
CID 44137674
2-(3,5-bis-trifluoromethyl-phenyl)-N-[6-(1,1-dioxo-1lambda*6*-thiomorpholin-4-yl)-4-o-tolyl-pyridin-3-yl]-N-methyl-isobutyramide
CID 10304406
(R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 16040696
CID 44182602
CID 44182602
(R)-N-(1-(3-(4-cyanophenyl)-7-methyl-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 45486555
(R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetamide
CID 45486560
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 57394143
rac-N-(1-(3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 45486559
N-[(1R)-1-[3-(4-chlorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 56834986
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide
CID 57390182
N-[(1R)-1-[3-(4-chlorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 57393685
N-(2-ethylsulfonylethyl)-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 57400628

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-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-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 57390209) is N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CEOMDOWGTNXPJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27F5N4O4S/c1-18(28-37-27-23(3-2-12-36-27)29(41)39(28)22-7-5-21(31)6-8-22)38(17-19-10-13-44(42,43)14-11-19)26(40)16-20-4-9-25(32)24(15-20)30(33,34)35/h2-9,12,15,18-19H,10-11,13-14,16-17H2,1H3/t18-/m1/s1.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-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-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 634.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 57390209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).