5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid

C26H24F6N4O5S — CID 176716822

IUPAC5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid
SMILESCN1[C@H](CCC(C)(F)F)CN(c2cccc(F)c2)c2cc(C(F)(F)F)c(OCc3cncnc3C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C26H24F6N4O5S/c1-25(28,29)7-6-18-12-36(17-5-3-4-16(27)8-17)20-9-19(26(30,31)32)21(10-22(20)42(39,40)35(18)2)41-13-15-11-33-14-34-23(15)24(37)38/h3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,37,38)/t18-/m1/s1
InChIKeyJSETTYJRMQGGMV-GOSISDBHSA-N
MW618.56 g/mol
LogP5.49
Rot. Bonds8

About 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid

5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid (PubChem CID 176716822) has the molecular formula C26H24F6N4O5S and a molecular weight of 618.56 g/mol. Its IUPAC name is 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid
PubChem CID176716822
Molecular FormulaC26H24F6N4O5S
Molecular Weight618.56 g/mol
Exact Mass618.14
IUPAC Name5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid
SMILESCN1[C@H](CCC(C)(F)F)CN(c2cccc(F)c2)c2cc(C(F)(F)F)c(OCc3cncnc3C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C26H24F6N4O5S/c1-25(28,29)7-6-18-12-36(17-5-3-4-16(27)8-17)20-9-19(26(30,31)32)21(10-22(20)42(39,40)35(18)2)41-13-15-11-33-14-34-23(15)24(37)38/h3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,37,38)/t18-/m1/s1
InChIKeyJSETTYJRMQGGMV-GOSISDBHSA-N
XLogP5.49
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid (CID 176716822) is 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid is CN1[C@H](CCC(C)(F)F)CN(c2cccc(F)c2)c2cc(C(F)(F)F)c(OCc3cncnc3C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid?
The InChIKey is JSETTYJRMQGGMV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24F6N4O5S/c1-25(28,29)7-6-18-12-36(17-5-3-4-16(27)8-17)20-9-19(26(30,31)32)21(10-22(20)42(39,40)35(18)2)41-13-15-11-33-14-34-23(15)24(37)38/h3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,37,38)/t18-/m1/s1.
What are the key properties of 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid?
5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid has a molecular weight of 618.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-(3,3-difluorobutyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 176716822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).