(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid

C19H25F4NO5 — CID 154918206

IUPAC(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid
SMILESC[C@@]1(O)CCOC2(CCN(Cc3ccc(C(F)(F)F)cc3F)CC2)[C@H]1O.O=CO
InChIInChI=1S/C18H23F4NO3.CH2O2/c1-16(25)6-9-26-17(15(16)24)4-7-23(8-5-17)11-12-2-3-13(10-14(12)19)18(20,21)22;2-1-3/h2-3,10,15,24-25H,4-9,11H2,1H3;1H,(H,2,3)/t15-,16+;/m0./s1
InChIKeyPNVKNSPLYGZCTE-IDVLALEDSA-N
MW423.40 g/mol
LogP2.41
Rot. Bonds2

About (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid

(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid (PubChem CID 154918206) has the molecular formula C19H25F4NO5 and a molecular weight of 423.40 g/mol. Its IUPAC name is (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid.

Molecular Properties

Compound Name(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid
PubChem CID154918206
Molecular FormulaC19H25F4NO5
Molecular Weight423.40 g/mol
Exact Mass423.17
IUPAC Name(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid
SMILESC[C@@]1(O)CCOC2(CCN(Cc3ccc(C(F)(F)F)cc3F)CC2)[C@H]1O.O=CO
InChIInChI=1S/C18H23F4NO3.CH2O2/c1-16(25)6-9-26-17(15(16)24)4-7-23(8-5-17)11-12-2-3-13(10-14(12)19)18(20,21)22;2-1-3/h2-3,10,15,24-25H,4-9,11H2,1H3;1H,(H,2,3)/t15-,16+;/m0./s1
InChIKeyPNVKNSPLYGZCTE-IDVLALEDSA-N
XLogP2.41
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135088387
6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid
CID 164691111
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676
4-fluoro-4-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 138699848
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 163308338
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 163306066
2-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 131932947
N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 169411248
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
(5S,6S)-8-[(4-chloro-2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110159623
1-[7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]piperidine-3-carboxamide
CID 175974847

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid?
The IUPAC name of (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid (CID 154918206) is (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid.
What is the SMILES notation for (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid?
The canonical SMILES for (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid is C[C@@]1(O)CCOC2(CCN(Cc3ccc(C(F)(F)F)cc3F)CC2)[C@H]1O.O=CO.
What is the InChIKey of (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid?
The InChIKey is PNVKNSPLYGZCTE-IDVLALEDSA-N. The full InChI is InChI=1S/C18H23F4NO3.CH2O2/c1-16(25)6-9-26-17(15(16)24)4-7-23(8-5-17)11-12-2-3-13(10-14(12)19)18(20,21)22;2-1-3/h2-3,10,15,24-25H,4-9,11H2,1H3;1H,(H,2,3)/t15-,16+;/m0./s1.
What are the key properties of (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid?
(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid has a molecular weight of 423.40 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid is sourced from PubChem (CID 154918206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).