formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide

C19H28F3N3O5 — CID 171708598

IUPACformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide
SMILESC[C@]1(O)CC2(CCN(CCC(F)(F)F)CC2)OC[C@@H]1NC(=O)c1ccc[nH]1.O=CO
InChIInChI=1S/C18H26F3N3O3.CH2O2/c1-16(26)12-17(4-8-24(9-5-17)10-6-18(19,20)21)27-11-14(16)23-15(25)13-3-2-7-22-13;2-1-3/h2-3,7,14,22,26H,4-6,8-12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeyNQMUKVKSZGDBOC-DMLYUBSXSA-N
MW435.44 g/mol
LogP1.77
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]-1H-pyrrole-2-carboxamide

formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 171708598) has the molecular formula C19H28F3N3O5 and a molecular weight of 435.44 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]-1H-pyrrole-2-carboxamide.

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]-1H-pyrrole-2-carboxamide
PubChem CID171708598
Molecular FormulaC19H28F3N3O5
Molecular Weight435.44 g/mol
Exact Mass435.20
IUPAC Nameformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide
SMILESC[C@]1(O)CC2(CCN(CCC(F)(F)F)CC2)OC[C@@H]1NC(=O)c1ccc[nH]1.O=CO
InChIInChI=1S/C18H26F3N3O3.CH2O2/c1-16(26)12-17(4-8-24(9-5-17)10-6-18(19,20)21)27-11-14(16)23-15(25)13-3-2-7-22-13;2-1-3/h2-3,7,14,22,26H,4-6,8-12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeyNQMUKVKSZGDBOC-DMLYUBSXSA-N
XLogP1.77
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-1H-pyrrole-2-carboxamide?
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]-1H-pyrrole-2-carboxamide (CID 171708598) is formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide.
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]-1H-pyrrole-2-carboxamide?
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]-1H-pyrrole-2-carboxamide is C[C@]1(O)CC2(CCN(CCC(F)(F)F)CC2)OC[C@@H]1NC(=O)c1ccc[nH]1.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]-1H-pyrrole-2-carboxamide?
The InChIKey is NQMUKVKSZGDBOC-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H26F3N3O3.CH2O2/c1-16(26)12-17(4-8-24(9-5-17)10-6-18(19,20)21)27-11-14(16)23-15(25)13-3-2-7-22-13;2-1-3/h2-3,7,14,22,26H,4-6,8-12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,16-;/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]-1H-pyrrole-2-carboxamide?
formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 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]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 171708598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).