1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one

C30H38F4N2O3 — CID 146828200

IUPAC1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCOCCCOc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(C)(C)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C30H38F4N2O3/c1-28(2,21-6-4-7-22(18-21)30(32,33)34)27(37)36-14-11-29(12-15-36)10-13-35-20-25(29)24-9-8-23(31)19-26(24)39-17-5-16-38-3/h4,6-9,18-19,25,35H,5,10-17,20H2,1-3H3
InChIKeySDMHTTBDRNNTDH-UHFFFAOYSA-N
MW550.64 g/mol
LogP5.92
Rot. Bonds8

About 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one

1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 146828200) has the molecular formula C30H38F4N2O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID146828200
Molecular FormulaC30H38F4N2O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Name1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCOCCCOc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(C)(C)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C30H38F4N2O3/c1-28(2,21-6-4-7-22(18-21)30(32,33)34)27(37)36-14-11-29(12-15-36)10-13-35-20-25(29)24-9-8-23(31)19-26(24)39-17-5-16-38-3/h4,6-9,18-19,25,35H,5,10-17,20H2,1-3H3
InChIKeySDMHTTBDRNNTDH-UHFFFAOYSA-N
XLogP5.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-9H-xanthene-9-carboxamide
CID 1928115
N-(3-ethoxypropyl)-9H-xanthene-9-carboxamide
CID 3151963
N-[1-(cyclooctylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
CID 9894713
N-[1-(cyclooctylmethyl)-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
CID 10507822
9H-Xanthene-9-carboxylic acid (1-cyclohexylmethyl-piperidin-4-yl)-amide
CID 10525291
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
CID 10555107
9H-Xanthene-9-carboxylic acid (1-cyclooct-1-enylmethyl-piperidin-4-yl)-amide
CID 10670301
9H-Xanthene-9-carboxylic acid (1-cyclodecylmethyl-piperidin-4-yl)-amide
CID 10695296
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
CID 10698567
N-[1-(cyclooctylmethyl)piperidin-4-yl]xanthene-9-carboxamide
CID 10765199
1-Cyclooctylmethyl-1-methyl-4-(xanthene-9-carboxamido)piperidinium iodide
CID 10769446
1-Cyclooctylmethyl-1-methyl-4-[(9H-xanthene-9-carbonyl)-amino]-piperidinium; iodide
CID 10769447

Frequently Asked Questions

What is the IUPAC name of 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (CID 146828200) is 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is COCCCOc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(C)(C)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is SDMHTTBDRNNTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F4N2O3/c1-28(2,21-6-4-7-22(18-21)30(32,33)34)27(37)36-14-11-29(12-15-36)10-13-35-20-25(29)24-9-8-23(31)19-26(24)39-17-5-16-38-3/h4,6-9,18-19,25,35H,5,10-17,20H2,1-3H3.
What are the key properties of 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 550.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 146828200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).