(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one

C21H28F4N2O3 — CID 126560573

IUPAC(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one
SMILESO=C(CC[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C21H28F4N2O3/c22-18-4-1-16(2-5-18)13-26-11-12-30-20(15-26)7-9-27(10-8-20)19(29)6-3-17(14-28)21(23,24)25/h1-2,4-5,17,28H,3,6-15H2/t17-/m1/s1
InChIKeyLRARNQFRLWMSCE-QGZVFWFLSA-N
MW432.46 g/mol
LogP2.97
Rot. Bonds6

About (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one

(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one (PubChem CID 126560573) has the molecular formula C21H28F4N2O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one.

Molecular Properties

Compound Name(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one
PubChem CID126560573
Molecular FormulaC21H28F4N2O3
Molecular Weight432.46 g/mol
Exact Mass432.20
IUPAC Name(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one
SMILESO=C(CC[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C21H28F4N2O3/c22-18-4-1-16(2-5-18)13-26-11-12-30-20(15-26)7-9-27(10-8-20)19(29)6-3-17(14-28)21(23,24)25/h1-2,4-5,17,28H,3,6-15H2/t17-/m1/s1
InChIKeyLRARNQFRLWMSCE-QGZVFWFLSA-N
XLogP2.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 135238518
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502765
2-(2-fluorophenyl)-1-[4-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 131889584
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833466
1-[4-(furan-3-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]-3-methylsulfonylpropan-1-one
CID 155876612
5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997244
N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841860
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493
(5S,6S)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156016
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
4-(4-fluorophenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]butan-1-one
CID 97150225

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one?
The IUPAC name of (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one (CID 126560573) is (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one.
What is the SMILES notation for (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one?
The canonical SMILES for (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one is O=C(CC[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2.
What is the InChIKey of (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one?
The InChIKey is LRARNQFRLWMSCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28F4N2O3/c22-18-4-1-16(2-5-18)13-26-11-12-30-20(15-26)7-9-27(10-8-20)19(29)6-3-17(14-28)21(23,24)25/h1-2,4-5,17,28H,3,6-15H2/t17-/m1/s1.
What are the key properties of (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one?
(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one has a molecular weight of 432.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one is sourced from PubChem (CID 126560573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).