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

C18H21F4N5O — CID 44567750

IUPAC(2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H21F4N5O/c19-13-7-15(8-23)27(11-13)17(28)10-24-14-3-5-26(6-4-14)16-2-1-12(9-25-16)18(20,21)22/h1-2,9,13-15,24H,3-7,10-11H2/t13-,15-/m0/s1
InChIKeyYAZDVRGMFINMOX-ZFWWWQNUSA-N
MW399.39 g/mol
LogP2.12
Rot. Bonds4

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

(2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44567750) has the molecular formula C18H21F4N5O and a molecular weight of 399.39 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44567750
Molecular FormulaC18H21F4N5O
Molecular Weight399.39 g/mol
Exact Mass399.17
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H21F4N5O/c19-13-7-15(8-23)27(11-13)17(28)10-24-14-3-5-26(6-4-14)16-2-1-12(9-25-16)18(20,21)22/h1-2,9,13-15,24H,3-7,10-11H2/t13-,15-/m0/s1
InChIKeyYAZDVRGMFINMOX-ZFWWWQNUSA-N
XLogP2.12
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 44567750) is (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is YAZDVRGMFINMOX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H21F4N5O/c19-13-7-15(8-23)27(11-13)17(28)10-24-14-3-5-26(6-4-14)16-2-1-12(9-25-16)18(20,21)22/h1-2,9,13-15,24H,3-7,10-11H2/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 399.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).