(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H22F3N5O — CID 10883432

IUPAC(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)13-3-4-16(24-11-13)25-8-5-14(6-9-25)23-12-17(27)26-7-1-2-15(26)10-22/h3-4,11,14-15,23H,1-2,5-9,12H2/t15-/m0/s1
InChIKeyJEBHALUTSSYFPM-HNNXBMFYSA-N
MW381.40 g/mol
LogP2.17
Rot. Bonds4

About (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10883432) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10883432
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)13-3-4-16(24-11-13)25-8-5-14(6-9-25)23-12-17(27)26-7-1-2-15(26)10-22/h3-4,11,14-15,23H,1-2,5-9,12H2/t15-/m0/s1
InChIKeyJEBHALUTSSYFPM-HNNXBMFYSA-N
XLogP2.17
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10883432) is (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is JEBHALUTSSYFPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)13-3-4-16(24-11-13)25-8-5-14(6-9-25)23-12-17(27)26-7-1-2-15(26)10-22/h3-4,11,14-15,23H,1-2,5-9,12H2/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 381.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10883432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).