(2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C21H18F5N3O3 — CID 71622805

IUPAC(2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cccc2c1OC(F)(F)O2)N1CC2(CC2)C[C@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H18F5N3O3/c22-20(23,24)12-4-5-16(27-9-12)28-10-13-8-19(6-7-19)11-29(13)18(30)14-2-1-3-15-17(14)32-21(25,26)31-15/h1-5,9,13H,6-8,10-11H2,(H,27,28)/t13-/m0/s1
InChIKeyKSZFBVUTGXKSHD-ZDUSSCGKSA-N
MW455.38 g/mol
LogP4.53
Rot. Bonds4

About (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

(2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 71622805) has the molecular formula C21H18F5N3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID71622805
Molecular FormulaC21H18F5N3O3
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC Name(2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cccc2c1OC(F)(F)O2)N1CC2(CC2)C[C@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H18F5N3O3/c22-20(23,24)12-4-5-16(27-9-12)28-10-13-8-19(6-7-19)11-29(13)18(30)14-2-1-3-15-17(14)32-21(25,26)31-15/h1-5,9,13H,6-8,10-11H2,(H,27,28)/t13-/m0/s1
InChIKeyKSZFBVUTGXKSHD-ZDUSSCGKSA-N
XLogP4.53
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 71622805) is (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is O=C(c1cccc2c1OC(F)(F)O2)N1CC2(CC2)C[C@H]1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is KSZFBVUTGXKSHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F5N3O3/c22-20(23,24)12-4-5-16(27-9-12)28-10-13-8-19(6-7-19)11-29(13)18(30)14-2-1-3-15-17(14)32-21(25,26)31-15/h1-5,9,13H,6-8,10-11H2,(H,27,28)/t13-/m0/s1.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
(2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 455.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 71622805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).