1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one

C29H35F4N3O4 — CID 147418289

IUPAC1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C(=O)N1CCC2(CC1)NC(O)NCC2c1ccc(F)cc1O[C@@H]1CCOC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H35F4N3O4/c1-27(2,18-4-3-5-19(14-18)29(31,32)33)25(37)36-11-9-28(10-12-36)23(16-34-26(38)35-28)22-7-6-20(30)15-24(22)40-21-8-13-39-17-21/h3-7,14-15,21,23,26,34-35,38H,8-13,16-17H2,1-2H3/t21-,23?,26?/m1/s1
InChIKeyDRYUGRYWOVQXMC-LAJDMCDJSA-N
MW565.61 g/mol
LogP3.90
Rot. Bonds5

About 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one

1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 147418289) has the molecular formula C29H35F4N3O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID147418289
Molecular FormulaC29H35F4N3O4
Molecular Weight565.61 g/mol
Exact Mass565.26
IUPAC Name1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C(=O)N1CCC2(CC1)NC(O)NCC2c1ccc(F)cc1O[C@@H]1CCOC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H35F4N3O4/c1-27(2,18-4-3-5-19(14-18)29(31,32)33)25(37)36-11-9-28(10-12-36)23(16-34-26(38)35-28)22-7-6-20(30)15-24(22)40-21-8-13-39-17-21/h3-7,14-15,21,23,26,34-35,38H,8-13,16-17H2,1-2H3/t21-,23?,26?/m1/s1
InChIKeyDRYUGRYWOVQXMC-LAJDMCDJSA-N
XLogP3.90
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (CID 147418289) is 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is CC(C)(C(=O)N1CCC2(CC1)NC(O)NCC2c1ccc(F)cc1O[C@@H]1CCOC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DRYUGRYWOVQXMC-LAJDMCDJSA-N. The full InChI is InChI=1S/C29H35F4N3O4/c1-27(2,18-4-3-5-19(14-18)29(31,32)33)25(37)36-11-9-28(10-12-36)23(16-34-26(38)35-28)22-7-6-20(30)15-24(22)40-21-8-13-39-17-21/h3-7,14-15,21,23,26,34-35,38H,8-13,16-17H2,1-2H3/t21-,23?,26?/m1/s1.
What are the key properties of 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 565.61 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 147418289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).