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

C26H29F3N4O3 — CID 87136980

IUPAC(2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2ccc(C(F)(F)F)cc2N2CCCC2=O)CCCCC1
InChIInChI=1S/C26H29F3N4O3/c1-2-19-9-10-20(16-30)33(19)24(35)17-31-25(12-4-3-5-13-25)36-22-11-8-18(26(27,28)29)15-21(22)32-14-6-7-23(32)34/h1,8,11,15,19-20,31H,3-7,9-10,12-14,17H2/t19-,20-/m0/s1
InChIKeyQHNISLDHCRAIBZ-PMACEKPBSA-N
MW502.54 g/mol
LogP3.98
Rot. Bonds6

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

(2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 87136980) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID87136980
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name(2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2ccc(C(F)(F)F)cc2N2CCCC2=O)CCCCC1
InChIInChI=1S/C26H29F3N4O3/c1-2-19-9-10-20(16-30)33(19)24(35)17-31-25(12-4-3-5-13-25)36-22-11-8-18(26(27,28)29)15-21(22)32-14-6-7-23(32)34/h1,8,11,15,19-20,31H,3-7,9-10,12-14,17H2/t19-,20-/m0/s1
InChIKeyQHNISLDHCRAIBZ-PMACEKPBSA-N
XLogP3.98
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 87136980) is (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2ccc(C(F)(F)F)cc2N2CCCC2=O)CCCCC1.
What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is QHNISLDHCRAIBZ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-2-19-9-10-20(16-30)33(19)24(35)17-31-25(12-4-3-5-13-25)36-22-11-8-18(26(27,28)29)15-21(22)32-14-6-7-23(32)34/h1,8,11,15,19-20,31H,3-7,9-10,12-14,17H2/t19-,20-/m0/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 502.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87136980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).