1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide

C22H22F3N5O3 — CID 152947214

IUPAC1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC(C3CC3(C#N)C(N)=O)C1)C2
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)20(33)29-17(27)12-4-5-13-9-30(18(31)15(13)7-12)14-3-1-2-11(6-14)16-8-21(16,10-26)19(28)32/h4-5,7,11,14,16H,1-3,6,8-9H2,(H2,28,32)(H2,27,29,33)/t11?,14-,16?,21?/m1/s1
InChIKeyUNZNQXKUEITRDU-ROQPLBPDSA-N
MW461.44 g/mol
LogP2.22
Rot. Bonds4

About 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide

1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide (PubChem CID 152947214) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide
PubChem CID152947214
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC(C3CC3(C#N)C(N)=O)C1)C2
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)20(33)29-17(27)12-4-5-13-9-30(18(31)15(13)7-12)14-3-1-2-11(6-14)16-8-21(16,10-26)19(28)32/h4-5,7,11,14,16H,1-3,6,8-9H2,(H2,28,32)(H2,27,29,33)/t11?,14-,16?,21?/m1/s1
InChIKeyUNZNQXKUEITRDU-ROQPLBPDSA-N
XLogP2.22
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide (CID 152947214) is 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC(C3CC3(C#N)C(N)=O)C1)C2.
What is the InChIKey of 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide?
The InChIKey is UNZNQXKUEITRDU-ROQPLBPDSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)20(33)29-17(27)12-4-5-13-9-30(18(31)15(13)7-12)14-3-1-2-11(6-14)16-8-21(16,10-26)19(28)32/h4-5,7,11,14,16H,1-3,6,8-9H2,(H2,28,32)(H2,27,29,33)/t11?,14-,16?,21?/m1/s1.
What are the key properties of 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide?
1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 152947214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).