5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C26H29F4N3O3 — CID 130449660

IUPAC5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C(F)(F)F)cc2F)CC3)ccc2c1COC2=O
InChIInChI=1S/C26H29F4N3O3/c1-16-18(2-3-19-20(16)15-36-24(19)35)22(34)14-32-8-4-25(5-9-32)6-10-33(11-7-25)23-21(27)12-17(13-31-23)26(28,29)30/h2-3,12-13,22,34H,4-11,14-15H2,1H3/t22-/m0/s1
InChIKeyNHXHMKXCXDODCF-QFIPXVFZSA-N
MW507.53 g/mol
LogP4.63
Rot. Bonds4

About 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 130449660) has the molecular formula C26H29F4N3O3 and a molecular weight of 507.53 g/mol. Its IUPAC name is 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID130449660
Molecular FormulaC26H29F4N3O3
Molecular Weight507.53 g/mol
Exact Mass507.21
IUPAC Name5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C(F)(F)F)cc2F)CC3)ccc2c1COC2=O
InChIInChI=1S/C26H29F4N3O3/c1-16-18(2-3-19-20(16)15-36-24(19)35)22(34)14-32-8-4-25(5-9-32)6-10-33(11-7-25)23-21(27)12-17(13-31-23)26(28,29)30/h2-3,12-13,22,34H,4-11,14-15H2,1H3/t22-/m0/s1
InChIKeyNHXHMKXCXDODCF-QFIPXVFZSA-N
XLogP4.63
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 130449660) is 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C(F)(F)F)cc2F)CC3)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is NHXHMKXCXDODCF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29F4N3O3/c1-16-18(2-3-19-20(16)15-36-24(19)35)22(34)14-32-8-4-25(5-9-32)6-10-33(11-7-25)23-21(27)12-17(13-31-23)26(28,29)30/h2-3,12-13,22,34H,4-11,14-15H2,1H3/t22-/m0/s1.
What are the key properties of 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 507.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 130449660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).