N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine

C24H29F3N4O — CID 164857355

IUPACN-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN(C)CC2(C(F)(F)F)CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C24H29F3N4O/c1-18-14-19(6-5-12-30(2)17-23(10-11-23)24(25,26)27)8-9-21(18)22-16-31(29-28-22)15-20-7-3-4-13-32-20/h8-9,14,16,20H,3-4,7,10-13,15,17H2,1-2H3/t20-/m1/s1
InChIKeyFKNVVXBQNRPALD-HXUWFJFHSA-N
MW446.52 g/mol
LogP4.45
Rot. Bonds6

About N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine

N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine (PubChem CID 164857355) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine
PubChem CID164857355
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC NameN-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN(C)CC2(C(F)(F)F)CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C24H29F3N4O/c1-18-14-19(6-5-12-30(2)17-23(10-11-23)24(25,26)27)8-9-21(18)22-16-31(29-28-22)15-20-7-3-4-13-32-20/h8-9,14,16,20H,3-4,7,10-13,15,17H2,1-2H3/t20-/m1/s1
InChIKeyFKNVVXBQNRPALD-HXUWFJFHSA-N
XLogP4.45
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine (CID 164857355) is N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine is Cc1cc(C#CCN(C)CC2(C(F)(F)F)CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine?
The InChIKey is FKNVVXBQNRPALD-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-18-14-19(6-5-12-30(2)17-23(10-11-23)24(25,26)27)8-9-21(18)22-16-31(29-28-22)15-20-7-3-4-13-32-20/h8-9,14,16,20H,3-4,7,10-13,15,17H2,1-2H3/t20-/m1/s1.
What are the key properties of N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine?
N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine has a molecular weight of 446.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 164857355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).