[[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate

C27H32F3N3O3 — CID 152714327

IUPAC[[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate
SMILESO=C(ONC1CCc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc21)N1CCCCC1
InChIInChI=1S/C27H32F3N3O3/c28-27(29,30)20-5-7-21(8-6-20)32-16-12-22(13-17-32)35-23-9-10-24-19(18-23)4-11-25(24)31-36-26(34)33-14-2-1-3-15-33/h5-10,18,22,25,31H,1-4,11-17H2
InChIKeyZUGWTUZXARGKBH-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.87
Rot. Bonds5

About [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate

[[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate (PubChem CID 152714327) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate
PubChem CID152714327
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name[[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate
SMILESO=C(ONC1CCc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc21)N1CCCCC1
InChIInChI=1S/C27H32F3N3O3/c28-27(29,30)20-5-7-21(8-6-20)32-16-12-22(13-17-32)35-23-9-10-24-19(18-23)4-11-25(24)31-36-26(34)33-14-2-1-3-15-33/h5-10,18,22,25,31H,1-4,11-17H2
InChIKeyZUGWTUZXARGKBH-UHFFFAOYSA-N
XLogP5.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
CID 143807330
N-cyclohexyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
CID 66596089
piperidin-1-yl-[4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]methanone
CID 72924715
4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68737854
[4-(trifluoromethyl)phenyl] 12-oxo-1-oxa-4-azacyclododecane-4-carboxylate
CID 162621002
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512748
1-[4-(4-methoxypiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71809702
4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
CID 155250318
N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
CID 162589685
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309

Frequently Asked Questions

What is the IUPAC name of [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate?
The IUPAC name of [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate (CID 152714327) is [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate.
What is the SMILES notation for [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate?
The canonical SMILES for [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate is O=C(ONC1CCc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc21)N1CCCCC1.
What is the InChIKey of [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate?
The InChIKey is ZUGWTUZXARGKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c28-27(29,30)20-5-7-21(8-6-20)32-16-12-22(13-17-32)35-23-9-10-24-19(18-23)4-11-25(24)31-36-26(34)33-14-2-1-3-15-33/h5-10,18,22,25,31H,1-4,11-17H2.
What are the key properties of [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate?
[[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2,3-dihydro-1H-inden-1-yl]amino] piperidine-1-carboxylate is sourced from PubChem (CID 152714327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).