[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C18H22F3N7O — CID 175974981

IUPAC[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CC(Cn3cnc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C18H22F3N7O/c19-18(20,21)14-7-26(11-23-14)5-12-3-17(4-12)8-28(9-17)16(29)27-2-1-13(6-27)15-22-10-24-25-15/h7,10-13H,1-6,8-9H2,(H,22,24,25)/t13-/m0/s1
InChIKeyWLRDCVIZAYKIAT-ZDUSSCGKSA-N
MW409.42 g/mol
LogP2.34
Rot. Bonds3

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 175974981) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID175974981
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CC(Cn3cnc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C18H22F3N7O/c19-18(20,21)14-7-26(11-23-14)5-12-3-17(4-12)8-28(9-17)16(29)27-2-1-13(6-27)15-22-10-24-25-15/h7,10-13H,1-6,8-9H2,(H,22,24,25)/t13-/m0/s1
InChIKeyWLRDCVIZAYKIAT-ZDUSSCGKSA-N
XLogP2.34
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 175974981) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CC(Cn3cnc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is WLRDCVIZAYKIAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22F3N7O/c19-18(20,21)14-7-26(11-23-14)5-12-3-17(4-12)8-28(9-17)16(29)27-2-1-13(6-27)15-22-10-24-25-15/h7,10-13H,1-6,8-9H2,(H,22,24,25)/t13-/m0/s1.
What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 409.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 175974981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).