[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone

C27H33F3N2O4 — CID 89088387

IUPAC[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccc(F)cc2)O3)cc1CO
InChIInChI=1S/C27H33F3N2O4/c1-18(2)35-23-8-5-20(13-21(23)16-33)26(34)32-11-9-27(10-12-32)17-31(15-25(29)30)14-24(36-27)19-3-6-22(28)7-4-19/h3-8,13,18,24-25,33H,9-12,14-17H2,1-2H3
InChIKeyBUZWWNFIGLDLDQ-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.42
Rot. Bonds7

About [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone

[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone (PubChem CID 89088387) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone
PubChem CID89088387
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccc(F)cc2)O3)cc1CO
InChIInChI=1S/C27H33F3N2O4/c1-18(2)35-23-8-5-20(13-21(23)16-33)26(34)32-11-9-27(10-12-32)17-31(15-25(29)30)14-24(36-27)19-3-6-22(28)7-4-19/h3-8,13,18,24-25,33H,9-12,14-17H2,1-2H3
InChIKeyBUZWWNFIGLDLDQ-UHFFFAOYSA-N
XLogP4.42
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone with MolForge

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Related Compounds

[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
CID 66546241
[2-(2-chlorophenyl)-4-(2,2-difluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
CID 88924212
[4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 66546052
(3-chloro-4-propan-2-yloxyphenyl)-[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 66546242
[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158525654
[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70872873
(6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[3-(methylaminomethyl)-4-propan-2-yloxyphenyl]methanone
CID 130371312
(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 66548535
[8-(2,2-difluoroethyl)-10-(1-methylimidazol-2-yl)-1-oxa-3,8-diazaspiro[5.5]undecan-3-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 123903445
(3-methoxy-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 70906347
[4-(2,2-difluoroethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(6-methoxy-2-pyridinyl)methanone
CID 89088409
[4-(2,2-difluoropropyl)-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906456

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone?
The IUPAC name of [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone (CID 89088387) is [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccc(F)cc2)O3)cc1CO.
What is the InChIKey of [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone?
The InChIKey is BUZWWNFIGLDLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-18(2)35-23-8-5-20(13-21(23)16-33)26(34)32-11-9-27(10-12-32)17-31(15-25(29)30)14-24(36-27)19-3-6-22(28)7-4-19/h3-8,13,18,24-25,33H,9-12,14-17H2,1-2H3.
What are the key properties of [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone?
[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone has a molecular weight of 506.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone is sourced from PubChem (CID 89088387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).