1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine

C23H35F3N6O — CID 170057504

IUPAC1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine
SMILESCCC(C)c1n[nH]c(C2CC3(C2)CN([C@H]2OC2N2CCC(NC4(C(F)(F)F)CC4)CC2)C3)n1
InChIInChI=1S/C23H35F3N6O/c1-3-14(2)17-27-18(30-29-17)15-10-21(11-15)12-32(13-21)20-19(33-20)31-8-4-16(5-9-31)28-22(6-7-22)23(24,25)26/h14-16,19-20,28H,3-13H2,1-2H3,(H,27,29,30)/t14?,19?,20-/m0/s1
InChIKeyQNRGVJOZVRONIC-DZJIEVIWSA-N
MW468.57 g/mol
LogP3.33
Rot. Bonds7

About 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine

1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine (PubChem CID 170057504) has the molecular formula C23H35F3N6O and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine
PubChem CID170057504
Molecular FormulaC23H35F3N6O
Molecular Weight468.57 g/mol
Exact Mass468.28
IUPAC Name1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine
SMILESCCC(C)c1n[nH]c(C2CC3(C2)CN([C@H]2OC2N2CCC(NC4(C(F)(F)F)CC4)CC2)C3)n1
InChIInChI=1S/C23H35F3N6O/c1-3-14(2)17-27-18(30-29-17)15-10-21(11-15)12-32(13-21)20-19(33-20)31-8-4-16(5-9-31)28-22(6-7-22)23(24,25)26/h14-16,19-20,28H,3-13H2,1-2H3,(H,27,29,30)/t14?,19?,20-/m0/s1
InChIKeyQNRGVJOZVRONIC-DZJIEVIWSA-N
XLogP3.33
TPSA72.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine?
The IUPAC name of 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine (CID 170057504) is 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine.
What is the SMILES notation for 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine?
The canonical SMILES for 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine is CCC(C)c1n[nH]c(C2CC3(C2)CN([C@H]2OC2N2CCC(NC4(C(F)(F)F)CC4)CC2)C3)n1.
What is the InChIKey of 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine?
The InChIKey is QNRGVJOZVRONIC-DZJIEVIWSA-N. The full InChI is InChI=1S/C23H35F3N6O/c1-3-14(2)17-27-18(30-29-17)15-10-21(11-15)12-32(13-21)20-19(33-20)31-8-4-16(5-9-31)28-22(6-7-22)23(24,25)26/h14-16,19-20,28H,3-13H2,1-2H3,(H,27,29,30)/t14?,19?,20-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine?
1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine has a molecular weight of 468.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]oxiran-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]piperidin-4-amine is sourced from PubChem (CID 170057504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).