(2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C27H27F3N4O2 — CID 11488827

IUPAC(2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)c(-c3ccncc3)c2)CC1
InChIInChI=1S/C27H27F3N4O2/c1-2-20-5-6-21(16-31)34(20)26(35)17-33-19-3-7-22(8-4-19)36-23-9-10-25(27(28,29)30)24(15-23)18-11-13-32-14-12-18/h1,9-15,19-22,33H,3-8,17H2/t19?,20-,21+,22?/m1/s1
InChIKeyKTXDSHPVXXFRDZ-QSRFUDQGSA-N
MW496.53 g/mol
LogP4.56
Rot. Bonds6

About (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11488827) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11488827
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name(2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)c(-c3ccncc3)c2)CC1
InChIInChI=1S/C27H27F3N4O2/c1-2-20-5-6-21(16-31)34(20)26(35)17-33-19-3-7-22(8-4-19)36-23-9-10-25(27(28,29)30)24(15-23)18-11-13-32-14-12-18/h1,9-15,19-22,33H,3-8,17H2/t19?,20-,21+,22?/m1/s1
InChIKeyKTXDSHPVXXFRDZ-QSRFUDQGSA-N
XLogP4.56
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11488827) is (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)c(-c3ccncc3)c2)CC1.
What is the InChIKey of (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KTXDSHPVXXFRDZ-QSRFUDQGSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-2-20-5-6-21(16-31)34(20)26(35)17-33-19-3-7-22(8-4-19)36-23-9-10-25(27(28,29)30)24(15-23)18-11-13-32-14-12-18/h1,9-15,19-22,33H,3-8,17H2/t19?,20-,21+,22?/m1/s1.
What are the key properties of (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 496.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11488827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).