2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol

C24H35F2N4OP — CID 171838150

IUPAC2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
SMILESCC(CN1CCC[C@@H](N/C(N)=C/C(C)=C(\N)c2ccc(C(F)(F)P)cc2O)C1)=C1CCC1
InChIInChI=1S/C24H35F2N4OP/c1-15(23(28)20-9-8-18(12-21(20)31)24(25,26)32)11-22(27)29-19-7-4-10-30(14-19)13-16(2)17-5-3-6-17/h8-9,11-12,19,29,31H,3-7,10,13-14,27-28,32H2,1-2H3/b22-11+,23-15-/t19-/m1/s1
InChIKeyPHZJQWPWGYYADS-HCYJBNTLSA-N
MW464.54 g/mol
LogP4.36
Rot. Bonds7

About 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol

2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol (PubChem CID 171838150) has the molecular formula C24H35F2N4OP and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
PubChem CID171838150
Molecular FormulaC24H35F2N4OP
Molecular Weight464.54 g/mol
Exact Mass464.25
IUPAC Name2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
SMILESCC(CN1CCC[C@@H](N/C(N)=C/C(C)=C(\N)c2ccc(C(F)(F)P)cc2O)C1)=C1CCC1
InChIInChI=1S/C24H35F2N4OP/c1-15(23(28)20-9-8-18(12-21(20)31)24(25,26)32)11-22(27)29-19-7-4-10-30(14-19)13-16(2)17-5-3-6-17/h8-9,11-12,19,29,31H,3-7,10,13-14,27-28,32H2,1-2H3/b22-11+,23-15-/t19-/m1/s1
InChIKeyPHZJQWPWGYYADS-HCYJBNTLSA-N
XLogP4.36
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol
CID 171837879
2-[(3R)-3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-1-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethanone
CID 175617833
[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone
CID 171837798
2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol
CID 171837931
1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol
CID 175617828
2-(3-acetamidopiperidin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 171691231
lithium [[4-(1,1-difluoroethyl)-2-hydroxyphenyl]-[4-[1-[[(3R)-1-[2-(3-methylsulfanylpyrrolidin-1-yl)ethyl]piperidin-3-yl]amino]ethenyl]-2,5-dihydrofuran-3-yl]methylidene]azanide
CID 171837801
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide
CID 126774083
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 171838076
N-(1-ethylpiperidin-3-yl)-2-hydroxy-4-methoxybenzamide
CID 61151217

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol (CID 171838150) is 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol.
What is the SMILES notation for 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol is CC(CN1CCC[C@@H](N/C(N)=C/C(C)=C(\N)c2ccc(C(F)(F)P)cc2O)C1)=C1CCC1.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
The InChIKey is PHZJQWPWGYYADS-HCYJBNTLSA-N. The full InChI is InChI=1S/C24H35F2N4OP/c1-15(23(28)20-9-8-18(12-21(20)31)24(25,26)32)11-22(27)29-19-7-4-10-30(14-19)13-16(2)17-5-3-6-17/h8-9,11-12,19,29,31H,3-7,10,13-14,27-28,32H2,1-2H3/b22-11+,23-15-/t19-/m1/s1.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol has a molecular weight of 464.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol is sourced from PubChem (CID 171838150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).