3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one

C23H29ClF6N6O2 — CID 155577116

IUPAC3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Nc1nc(N2CCC(N3CC(CC(F)(F)F)OCC3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C20H26ClF3N6O.C3H3F3O/c21-14-3-1-13(2-4-14)9-16-12-31-17(10-20(22,23)24)11-30(16)15-5-7-29(8-6-15)19-26-18(25)27-28-19;1-2(7)3(4,5)6/h1-4,15-17H,5-12H2,(H3,25,26,27,28);1H3
InChIKeyNKTXKWGWHRHGAL-UHFFFAOYSA-N
MW570.97 g/mol
LogP4.41
Rot. Bonds5

About 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one

3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one (PubChem CID 155577116) has the molecular formula C23H29ClF6N6O2 and a molecular weight of 570.97 g/mol. Its IUPAC name is 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one
PubChem CID155577116
Molecular FormulaC23H29ClF6N6O2
Molecular Weight570.97 g/mol
Exact Mass570.19
IUPAC Name3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Nc1nc(N2CCC(N3CC(CC(F)(F)F)OCC3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C20H26ClF3N6O.C3H3F3O/c21-14-3-1-13(2-4-14)9-16-12-31-17(10-20(22,23)24)11-30(16)15-5-7-29(8-6-15)19-26-18(25)27-28-19;1-2(7)3(4,5)6/h1-4,15-17H,5-12H2,(H3,25,26,27,28);1H3
InChIKeyNKTXKWGWHRHGAL-UHFFFAOYSA-N
XLogP4.41
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one (CID 155577116) is 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.Nc1nc(N2CCC(N3CC(CC(F)(F)F)OCC3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one?
The InChIKey is NKTXKWGWHRHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N6O.C3H3F3O/c21-14-3-1-13(2-4-14)9-16-12-31-17(10-20(22,23)24)11-30(16)15-5-7-29(8-6-15)19-26-18(25)27-28-19;1-2(7)3(4,5)6/h1-4,15-17H,5-12H2,(H3,25,26,27,28);1H3.
What are the key properties of 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one?
3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one has a molecular weight of 570.97 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 155577116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).