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

C27H24F7N3O5S — CID 176716795

IUPAC3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid
SMILESCN1[C@H](CCC(C)(F)F)CN(c2ccc(F)cc2)c2cc(C(F)(F)F)c(OCc3cc(F)cnc3C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C27H24F7N3O5S/c1-26(30,31)8-7-19-13-37(18-5-3-16(28)4-6-18)21-10-20(27(32,33)34)22(11-23(21)43(40,41)36(19)2)42-14-15-9-17(29)12-35-24(15)25(38)39/h3-6,9-12,19H,7-8,13-14H2,1-2H3,(H,38,39)/t19-/m1/s1
InChIKeyNVOKWVRXUVERNM-LJQANCHMSA-N
MW635.56 g/mol
LogP6.23
Rot. Bonds8

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

3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid (PubChem CID 176716795) has the molecular formula C27H24F7N3O5S and a molecular weight of 635.56 g/mol. Its IUPAC name is 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid
PubChem CID176716795
Molecular FormulaC27H24F7N3O5S
Molecular Weight635.56 g/mol
Exact Mass635.13
IUPAC Name3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid
SMILESCN1[C@H](CCC(C)(F)F)CN(c2ccc(F)cc2)c2cc(C(F)(F)F)c(OCc3cc(F)cnc3C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C27H24F7N3O5S/c1-26(30,31)8-7-19-13-37(18-5-3-16(28)4-6-18)21-10-20(27(32,33)34)22(11-23(21)43(40,41)36(19)2)42-14-15-9-17(29)12-35-24(15)25(38)39/h3-6,9-12,19H,7-8,13-14H2,1-2H3,(H,38,39)/t19-/m1/s1
InChIKeyNVOKWVRXUVERNM-LJQANCHMSA-N
XLogP6.23
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid (CID 176716795) is 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid is CN1[C@H](CCC(C)(F)F)CN(c2ccc(F)cc2)c2cc(C(F)(F)F)c(OCc3cc(F)cnc3C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid?
The InChIKey is NVOKWVRXUVERNM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H24F7N3O5S/c1-26(30,31)8-7-19-13-37(18-5-3-16(28)4-6-18)21-10-20(27(32,33)34)22(11-23(21)43(40,41)36(19)2)42-14-15-9-17(29)12-35-24(15)25(38)39/h3-6,9-12,19H,7-8,13-14H2,1-2H3,(H,38,39)/t19-/m1/s1.
What are the key properties of 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid?
3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid has a molecular weight of 635.56 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-(3,3-difluorobutyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 176716795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).