4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline

C29H42F2N2O3 — CID 176922412

IUPAC4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline
SMILESCC/C=C(/C=C(/C)N(C)c1ccc(OC(C)(F)F)cc1)OC1CC2(CCN(C3CCOCC3)CC2)C1
InChIInChI=1S/C29H42F2N2O3/c1-5-6-26(19-22(2)32(4)23-7-9-25(10-8-23)36-28(3,30)31)35-27-20-29(21-27)13-15-33(16-14-29)24-11-17-34-18-12-24/h6-10,19,24,27H,5,11-18,20-21H2,1-4H3/b22-19-,26-6-
InChIKeyPMFMFCCVAJBUCG-ZNDUSZSUSA-N
MW504.66 g/mol
LogP6.75
Rot. Bonds9

About 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline

4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline (PubChem CID 176922412) has the molecular formula C29H42F2N2O3 and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Name4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline
PubChem CID176922412
Molecular FormulaC29H42F2N2O3
Molecular Weight504.66 g/mol
Exact Mass504.32
IUPAC Name4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline
SMILESCC/C=C(/C=C(/C)N(C)c1ccc(OC(C)(F)F)cc1)OC1CC2(CCN(C3CCOCC3)CC2)C1
InChIInChI=1S/C29H42F2N2O3/c1-5-6-26(19-22(2)32(4)23-7-9-25(10-8-23)36-28(3,30)31)35-27-20-29(21-27)13-15-33(16-14-29)24-11-17-34-18-12-24/h6-10,19,24,27H,5,11-18,20-21H2,1-4H3/b22-19-,26-6-
InChIKeyPMFMFCCVAJBUCG-ZNDUSZSUSA-N
XLogP6.75
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline?
The IUPAC name of 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline (CID 176922412) is 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline.
What is the SMILES notation for 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline?
The canonical SMILES for 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline is CC/C=C(/C=C(/C)N(C)c1ccc(OC(C)(F)F)cc1)OC1CC2(CCN(C3CCOCC3)CC2)C1.
What is the InChIKey of 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline?
The InChIKey is PMFMFCCVAJBUCG-ZNDUSZSUSA-N. The full InChI is InChI=1S/C29H42F2N2O3/c1-5-6-26(19-22(2)32(4)23-7-9-25(10-8-23)36-28(3,30)31)35-27-20-29(21-27)13-15-33(16-14-29)24-11-17-34-18-12-24/h6-10,19,24,27H,5,11-18,20-21H2,1-4H3/b22-19-,26-6-.
What are the key properties of 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline?
4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline has a molecular weight of 504.66 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethoxy)-N-methyl-N-[(2Z,4Z)-4-[[7-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-yl]oxy]hepta-2,4-dien-2-yl]aniline is sourced from PubChem (CID 176922412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).