[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C26H26F5N7O6S2 — CID 162622080

IUPAC[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2nc3nn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H13F3N6O6S2.C10H13F2N/c17-16(18,19)31-8-1-3-9(4-2-8)33(29,30)25-6-5-24(7-10(25)14(27)28)15-20-12-11(32-15)13(26)22-23-21-12;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,10H,5-7H2,(H,27,28)(H,21,22,26);3-6H,2,7,13H2,1H3/t10-;/m1./s1
InChIKeySWGFISCVXWNCIQ-HNCPQSOCSA-N
MW691.66 g/mol
LogP3.28
Rot. Bonds8

About [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 162622080) has the molecular formula C26H26F5N7O6S2 and a molecular weight of 691.66 g/mol. Its IUPAC name is [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID162622080
Molecular FormulaC26H26F5N7O6S2
Molecular Weight691.66 g/mol
Exact Mass691.13
IUPAC Name[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2nc3nn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H13F3N6O6S2.C10H13F2N/c17-16(18,19)31-8-1-3-9(4-2-8)33(29,30)25-6-5-24(7-10(25)14(27)28)15-20-12-11(32-15)13(26)22-23-21-12;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,10H,5-7H2,(H,27,28)(H,21,22,26);3-6H,2,7,13H2,1H3/t10-;/m1./s1
InChIKeySWGFISCVXWNCIQ-HNCPQSOCSA-N
XLogP3.28
TPSA184.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 162622080) is [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is CCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2nc3nn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is SWGFISCVXWNCIQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H13F3N6O6S2.C10H13F2N/c17-16(18,19)31-8-1-3-9(4-2-8)33(29,30)25-6-5-24(7-10(25)14(27)28)15-20-12-11(32-15)13(26)22-23-21-12;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,10H,5-7H2,(H,27,28)(H,21,22,26);3-6H,2,7,13H2,1H3/t10-;/m1./s1.
What are the key properties of [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 691.66 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 162622080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).