[4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid

C26H21F9N6O6S2 — CID 171924978

IUPAC[4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESNCc1ccc(OC(F)F)c(F)c1.O=C(O)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13F6N5O5S2.C8H8F3NO/c19-17(20,21)15-25-7-12-13(26-15)27-16(35-12)28-5-6-29(11(8-28)14(30)31)36(32,33)10-3-1-9(2-4-10)34-18(22,23)24;9-6-3-5(4-12)1-2-7(6)13-8(10)11/h1-4,7,11H,5-6,8H2,(H,30,31);1-3,8H,4,12H2/t11-;/m1./s1
InChIKeyPSSFVFYEIVYXKV-RFVHGSKJSA-N
MW748.61 g/mol
LogP4.85
Rot. Bonds8

About [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid

[4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid (PubChem CID 171924978) has the molecular formula C26H21F9N6O6S2 and a molecular weight of 748.61 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid
PubChem CID171924978
Molecular FormulaC26H21F9N6O6S2
Molecular Weight748.61 g/mol
Exact Mass748.08
IUPAC Name[4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESNCc1ccc(OC(F)F)c(F)c1.O=C(O)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13F6N5O5S2.C8H8F3NO/c19-17(20,21)15-25-7-12-13(26-15)27-16(35-12)28-5-6-29(11(8-28)14(30)31)36(32,33)10-3-1-9(2-4-10)34-18(22,23)24;9-6-3-5(4-12)1-2-7(6)13-8(10)11/h1-4,7,11H,5-6,8H2,(H,30,31);1-3,8H,4,12H2/t11-;/m1./s1
InChIKeyPSSFVFYEIVYXKV-RFVHGSKJSA-N
XLogP4.85
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid?
The IUPAC name of [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid (CID 171924978) is [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid?
The canonical SMILES for [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid is NCc1ccc(OC(F)F)c(F)c1.O=C(O)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid?
The InChIKey is PSSFVFYEIVYXKV-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H13F6N5O5S2.C8H8F3NO/c19-17(20,21)15-25-7-12-13(26-15)27-16(35-12)28-5-6-29(11(8-28)14(30)31)36(32,33)10-3-1-9(2-4-10)34-18(22,23)24;9-6-3-5(4-12)1-2-7(6)13-8(10)11/h1-4,7,11H,5-6,8H2,(H,30,31);1-3,8H,4,12H2/t11-;/m1./s1.
What are the key properties of [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid?
[4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid has a molecular weight of 748.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 171924978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).