2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol

C23H32F3N5O2 — CID 171837817

IUPAC2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol
SMILESN/C(NC1CCCN(C2CCNCC2)C1)=C1/COC/C1=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H32F3N5O2/c24-23(25,26)14-3-4-17(20(32)10-14)21(27)18-12-33-13-19(18)22(28)30-15-2-1-9-31(11-15)16-5-7-29-8-6-16/h3-4,10,15-16,29-30,32H,1-2,5-9,11-13,27-28H2/b21-18-,22-19+
InChIKeyLBSRQSURNAJHHC-JXDXAWHESA-N
MW467.54 g/mol
LogP2.09
Rot. Bonds4

About 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol

2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol (PubChem CID 171837817) has the molecular formula C23H32F3N5O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol
PubChem CID171837817
Molecular FormulaC23H32F3N5O2
Molecular Weight467.54 g/mol
Exact Mass467.25
IUPAC Name2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol
SMILESN/C(NC1CCCN(C2CCNCC2)C1)=C1/COC/C1=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H32F3N5O2/c24-23(25,26)14-3-4-17(20(32)10-14)21(27)18-12-33-13-19(18)22(28)30-15-2-1-9-31(11-15)16-5-7-29-8-6-16/h3-4,10,15-16,29-30,32H,1-2,5-9,11-13,27-28H2/b21-18-,22-19+
InChIKeyLBSRQSURNAJHHC-JXDXAWHESA-N
XLogP2.09
TPSA108.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)piperazin-1-yl]methanone
CID 163293929
2-[(Z)-1-amino-2-(7-amino-2-piperidin-4-yl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]-4-fluorophenol
CID 163294362
N-[2-[[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-1,1,1-trifluoropropan-2-yl]amino]ethyl]formamide
CID 163294554
2-[(Z)-1-amino-2-[7-amino-2-[(3,3-difluoropiperidin-4-yl)methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol
CID 167063381
2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol
CID 167492696
2-[4-amino-5-methyl-6-(3-methylpentoxy)-2,3-dihydro-1H-azepin-7-yl]-5-(trifluoromethyl)phenol;ethane
CID 167493105
ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
CID 168903858
2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 171837785
2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 171837803
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane
CID 171837853
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 171837854
2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 171837869

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol (CID 171837817) is 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol is N/C(NC1CCCN(C2CCNCC2)C1)=C1/COC/C1=C(/N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol?
The InChIKey is LBSRQSURNAJHHC-JXDXAWHESA-N. The full InChI is InChI=1S/C23H32F3N5O2/c24-23(25,26)14-3-4-17(20(32)10-14)21(27)18-12-33-13-19(18)22(28)30-15-2-1-9-31(11-15)16-5-7-29-8-6-16/h3-4,10,15-16,29-30,32H,1-2,5-9,11-13,27-28H2/b21-18-,22-19+.
What are the key properties of 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol?
2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol has a molecular weight of 467.54 g/mol, XLogP of 2.09, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-amino-[(4Z)-4-[amino-[(1-piperidin-4-ylpiperidin-3-yl)amino]methylidene]oxolan-3-ylidene]methyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171837817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).