formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide

C21H29F3N2O5 — CID 171711278

IUPACformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide
SMILESC[C@]1(O)CC2(CCN(CCC(F)(F)F)CC2)OC[C@@H]1NC(=O)c1ccccc1.O=CO
InChIInChI=1S/C20H27F3N2O3.CH2O2/c1-18(27)14-19(7-10-25(11-8-19)12-9-20(21,22)23)28-13-16(18)24-17(26)15-5-3-2-4-6-15;2-1-3/h2-6,16,27H,7-14H2,1H3,(H,24,26);1H,(H,2,3)/t16-,18-;/m0./s1
InChIKeyUXFDHMLIHGOLTF-AKXYIILFSA-N
MW446.47 g/mol
LogP2.44
Rot. Bonds4

About formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide

formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide (PubChem CID 171711278) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide.

Molecular Properties

Compound Nameformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide
PubChem CID171711278
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Nameformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide
SMILESC[C@]1(O)CC2(CCN(CCC(F)(F)F)CC2)OC[C@@H]1NC(=O)c1ccccc1.O=CO
InChIInChI=1S/C20H27F3N2O3.CH2O2/c1-18(27)14-19(7-10-25(11-8-19)12-9-20(21,22)23)28-13-16(18)24-17(26)15-5-3-2-4-6-15;2-1-3/h2-6,16,27H,7-14H2,1H3,(H,24,26);1H,(H,2,3)/t16-,18-;/m0./s1
InChIKeyUXFDHMLIHGOLTF-AKXYIILFSA-N
XLogP2.44
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide
CID 166598198
N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid
CID 171708789
N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 169420088
N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide
CID 169411648
formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 171712900
N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 169418022
N-[(3S,4S)-4-hydroxy-4,9-dimethyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 169422181
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155939810
N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 165419782
N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide
CID 169420731
N-[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]-3-(trifluoromethyl)benzamide
CID 129116077

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide?
The IUPAC name of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide (CID 171711278) is formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide.
What is the SMILES notation for formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide?
The canonical SMILES for formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide is C[C@]1(O)CC2(CCN(CCC(F)(F)F)CC2)OC[C@@H]1NC(=O)c1ccccc1.O=CO.
What is the InChIKey of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide?
The InChIKey is UXFDHMLIHGOLTF-AKXYIILFSA-N. The full InChI is InChI=1S/C20H27F3N2O3.CH2O2/c1-18(27)14-19(7-10-25(11-8-19)12-9-20(21,22)23)28-13-16(18)24-17(26)15-5-3-2-4-6-15;2-1-3/h2-6,16,27H,7-14H2,1H3,(H,24,26);1H,(H,2,3)/t16-,18-;/m0./s1.
What are the key properties of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide?
formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide has a molecular weight of 446.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide is sourced from PubChem (CID 171711278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).