[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

C18H25F3N4O2 — CID 89487605

IUPAC[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)O[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)CC1
InChIInChI=1S/C18H25F3N4O2/c1-13(2)23-7-9-24(10-8-23)17(26)27-15-5-6-25(12-15)16-4-3-14(11-22-16)18(19,20)21/h3-4,11,13,15H,5-10,12H2,1-2H3/t15-/m0/s1
InChIKeyPKJXWHAOERGKFE-HNNXBMFYSA-N
MW386.42 g/mol
LogP2.84
Rot. Bonds3

About [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487605) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487605
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)O[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)CC1
InChIInChI=1S/C18H25F3N4O2/c1-13(2)23-7-9-24(10-8-23)17(26)27-15-5-6-25(12-15)16-4-3-14(11-22-16)18(19,20)21/h3-4,11,13,15H,5-10,12H2,1-2H3/t15-/m0/s1
InChIKeyPKJXWHAOERGKFE-HNNXBMFYSA-N
XLogP2.84
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487605) is [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)O[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)CC1.
What is the InChIKey of [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is PKJXWHAOERGKFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-13(2)23-7-9-24(10-8-23)17(26)27-15-5-6-25(12-15)16-4-3-14(11-22-16)18(19,20)21/h3-4,11,13,15H,5-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).