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

C25H34F3N5O3 — CID 175617833

IUPAC2-[(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
SMILESCC(/C=C(\N)N[C@@H]1CCCN(CC(=O)N2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C25H34F3N5O3/c1-15(23(30)19-5-4-16(8-20(19)35)25(26,27)28)7-21(29)31-17-3-2-6-32(11-17)12-22(36)33-13-24(14-33)9-18(34)10-24/h4-5,7-8,17-18,31,34-35H,2-3,6,9-14,29-30H2,1H3/b21-7+,23-15-/t17-/m1/s1
InChIKeyXJUNNSFGAXFXRQ-LVELXACYSA-N
MW509.57 g/mol
LogP1.94
Rot. Bonds6

About 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

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 (PubChem CID 175617833) has the molecular formula C25H34F3N5O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID175617833
Molecular FormulaC25H34F3N5O3
Molecular Weight509.57 g/mol
Exact Mass509.26
IUPAC Name2-[(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
SMILESCC(/C=C(\N)N[C@@H]1CCCN(CC(=O)N2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C25H34F3N5O3/c1-15(23(30)19-5-4-16(8-20(19)35)25(26,27)28)7-21(29)31-17-3-2-6-32(11-17)12-22(36)33-13-24(14-33)9-18(34)10-24/h4-5,7-8,17-18,31,34-35H,2-3,6,9-14,29-30H2,1H3/b21-7+,23-15-/t17-/m1/s1
InChIKeyXJUNNSFGAXFXRQ-LVELXACYSA-N
XLogP1.94
TPSA128.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
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-[(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
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838004
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
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
2-(3-acetamidopiperidin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 171691231
tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 171837827
6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
CID 171837881
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
N-[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 24860820
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C=C(\N)N[C@@H]1CCCN(CC(=O)N2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 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?
The InChIKey is XJUNNSFGAXFXRQ-LVELXACYSA-N. The full InChI is InChI=1S/C25H34F3N5O3/c1-15(23(30)19-5-4-16(8-20(19)35)25(26,27)28)7-21(29)31-17-3-2-6-32(11-17)12-22(36)33-13-24(14-33)9-18(34)10-24/h4-5,7-8,17-18,31,34-35H,2-3,6,9-14,29-30H2,1H3/b21-7+,23-15-/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 509.57 g/mol, XLogP of 1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175617833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).