1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

C18H28F3N5O3 — CID 167902347

IUPAC1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCc1nc(C2CCN(C(=O)CC[C@H]3CCCN3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-2-14-18-16(20-19-14)12-7-10-21(11-8-12)15(22)6-5-13-4-3-9-17-13;3-2(4,5)1(6)7/h12-13,17H,2-11H2,1H3,(H,18,19,20);(H,6,7)/t13-;/m1./s1
InChIKeyXHFUYPHLHGJAKM-BTQNPOSSSA-N
MW419.45 g/mol
LogP2.24
Rot. Bonds5

About 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 167902347) has the molecular formula C18H28F3N5O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID167902347
Molecular FormulaC18H28F3N5O3
Molecular Weight419.45 g/mol
Exact Mass419.21
IUPAC Name1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCc1nc(C2CCN(C(=O)CC[C@H]3CCCN3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-2-14-18-16(20-19-14)12-7-10-21(11-8-12)15(22)6-5-13-4-3-9-17-13;3-2(4,5)1(6)7/h12-13,17H,2-11H2,1H3,(H,18,19,20);(H,6,7)/t13-;/m1./s1
InChIKeyXHFUYPHLHGJAKM-BTQNPOSSSA-N
XLogP2.24
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 167902347) is 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCc1nc(C2CCN(C(=O)CC[C@H]3CCCN3)CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is XHFUYPHLHGJAKM-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H27N5O.C2HF3O2/c1-2-14-18-16(20-19-14)12-7-10-21(11-8-12)15(22)6-5-13-4-3-9-17-13;3-2(4,5)1(6)7/h12-13,17H,2-11H2,1H3,(H,18,19,20);(H,6,7)/t13-;/m1./s1.
What are the key properties of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-[(2R)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167902347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).