(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane

C25H32F4N4O — CID 121304410

IUPAC(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane
SMILESCn1c(CCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1C1CCOCC1
InChIInChI=1S/C25H32F4N4O/c1-32-22(30-31-23(32)17-7-12-34-13-8-17)4-2-3-10-33-11-9-24(16-33)15-20(24)19-6-5-18(14-21(19)26)25(27,28)29/h5-6,14,17,20H,2-4,7-13,15-16H2,1H3/t20-,24+/m1/s1
InChIKeyGXOYNBTVJDTLKB-YKSBVNFPSA-N
MW480.55 g/mol
LogP5.07
Rot. Bonds7

About (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane

(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane (PubChem CID 121304410) has the molecular formula C25H32F4N4O and a molecular weight of 480.55 g/mol. Its IUPAC name is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane
PubChem CID121304410
Molecular FormulaC25H32F4N4O
Molecular Weight480.55 g/mol
Exact Mass480.25
IUPAC Name(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane
SMILESCn1c(CCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1C1CCOCC1
InChIInChI=1S/C25H32F4N4O/c1-32-22(30-31-23(32)17-7-12-34-13-8-17)4-2-3-10-33-11-9-24(16-33)15-20(24)19-6-5-18(14-21(19)26)25(27,28)29/h5-6,14,17,20H,2-4,7-13,15-16H2,1H3/t20-,24+/m1/s1
InChIKeyGXOYNBTVJDTLKB-YKSBVNFPSA-N
XLogP5.07
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane (CID 121304410) is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane is Cn1c(CCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1C1CCOCC1.
What is the InChIKey of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane?
The InChIKey is GXOYNBTVJDTLKB-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H32F4N4O/c1-32-22(30-31-23(32)17-7-12-34-13-8-17)4-2-3-10-33-11-9-24(16-33)15-20(24)19-6-5-18(14-21(19)26)25(27,28)29/h5-6,14,17,20H,2-4,7-13,15-16H2,1H3/t20-,24+/m1/s1.
What are the key properties of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane?
(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane has a molecular weight of 480.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).