(2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

C32H36F3N5O3 — CID 170757582

IUPAC(2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESC=N/C(=C\C=C/Cc1ccc(C(F)(F)F)cc1)COCC1CN(C(=O)c2cnccn2)CC12CN(C(=O)C1CC1(C)C)C2
InChIInChI=1S/C32H36F3N5O3/c1-30(2)14-26(30)28(41)40-20-31(21-40)19-39(29(42)27-15-37-12-13-38-27)16-24(31)17-43-18-25(36-3)7-5-4-6-22-8-10-23(11-9-22)32(33,34)35/h4-5,7-13,15,24,26H,3,6,14,16-21H2,1-2H3/b5-4-,25-7-
InChIKeyPQKYJGGHEBJBCJ-NYTMDFRDSA-N
MW595.67 g/mol
LogP4.84
Rot. Bonds10

About (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

(2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170757582) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID170757582
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Name(2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESC=N/C(=C\C=C/Cc1ccc(C(F)(F)F)cc1)COCC1CN(C(=O)c2cnccn2)CC12CN(C(=O)C1CC1(C)C)C2
InChIInChI=1S/C32H36F3N5O3/c1-30(2)14-26(30)28(41)40-20-31(21-40)19-39(29(42)27-15-37-12-13-38-27)16-24(31)17-43-18-25(36-3)7-5-4-6-22-8-10-23(11-9-22)32(33,34)35/h4-5,7-13,15,24,26H,3,6,14,16-21H2,1-2H3/b5-4-,25-7-
InChIKeyPQKYJGGHEBJBCJ-NYTMDFRDSA-N
XLogP4.84
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170757582) is (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is C=N/C(=C\C=C/Cc1ccc(C(F)(F)F)cc1)COCC1CN(C(=O)c2cnccn2)CC12CN(C(=O)C1CC1(C)C)C2.
What is the InChIKey of (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is PQKYJGGHEBJBCJ-NYTMDFRDSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-30(2)14-26(30)28(41)40-20-31(21-40)19-39(29(42)27-15-37-12-13-38-27)16-24(31)17-43-18-25(36-3)7-5-4-6-22-8-10-23(11-9-22)32(33,34)35/h4-5,7-13,15,24,26H,3,6,14,16-21H2,1-2H3/b5-4-,25-7-.
What are the key properties of (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
(2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 595.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylcyclopropyl)-[5-[[(2Z,4Z)-2-(methylideneamino)-6-[4-(trifluoromethyl)phenyl]hexa-2,4-dienoxy]methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170757582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).