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

C24H25F4N5S — CID 121304711

IUPAC(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1cccnc1
InChIInChI=1S/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
InChIKeyJZCCFPRFOOIKRY-XXBNENTESA-N
MW491.56 g/mol
LogP5.40
Rot. Bonds7

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

(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (PubChem CID 121304711) has the molecular formula C24H25F4N5S and a molecular weight of 491.56 g/mol. Its IUPAC name is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
PubChem CID121304711
Molecular FormulaC24H25F4N5S
Molecular Weight491.56 g/mol
Exact Mass491.18
IUPAC Name(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1cccnc1
InChIInChI=1S/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
InChIKeyJZCCFPRFOOIKRY-XXBNENTESA-N
XLogP5.40
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (CID 121304711) is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1cccnc1.
What is the InChIKey of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The InChIKey is JZCCFPRFOOIKRY-XXBNENTESA-N. The full InChI is InChI=1S/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1.
What are the key properties of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane has a molecular weight of 491.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).