[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C26H27F5N5O5S- — CID 159110814

IUPAC[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2ccncn2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4O5S.C10H12F2N/c17-16(18,19)28-11-1-3-12(4-2-11)29(26,27)23-8-7-22(9-13(23)15(24)25)14-5-6-20-10-21-14;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-6,10,13H,7-9H2,(H,24,25);3-6,13H,2,7H2,1H3/q;-1/t13-;/m1./s1
InChIKeyKELSFIIBQGJSMO-BTQNPOSSSA-N
MW616.59 g/mol
LogP5.08
Rot. Bonds8

About [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 159110814) has the molecular formula C26H27F5N5O5S- and a molecular weight of 616.59 g/mol. Its IUPAC name is [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID159110814
Molecular FormulaC26H27F5N5O5S-
Molecular Weight616.59 g/mol
Exact Mass616.17
IUPAC Name[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2ccncn2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4O5S.C10H12F2N/c17-16(18,19)28-11-1-3-12(4-2-11)29(26,27)23-8-7-22(9-13(23)15(24)25)14-5-6-20-10-21-14;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-6,10,13H,7-9H2,(H,24,25);3-6,13H,2,7H2,1H3/q;-1/t13-;/m1./s1
InChIKeyKELSFIIBQGJSMO-BTQNPOSSSA-N
XLogP5.08
TPSA136.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 159110814) is [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is CCC(F)(F)c1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2ccncn2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is KELSFIIBQGJSMO-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H15F3N4O5S.C10H12F2N/c17-16(18,19)28-11-1-3-12(4-2-11)29(26,27)23-8-7-22(9-13(23)15(24)25)14-5-6-20-10-21-14;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-6,10,13H,7-9H2,(H,24,25);3-6,13H,2,7H2,1H3/q;-1/t13-;/m1./s1.
What are the key properties of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 616.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 159110814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).