(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide

C22H26ClF3N4O4 — CID 148711438

IUPAC(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC[C@@H]1NC(=O)[C@@](C)(CO)CCl)C2
InChIInChI=1S/C22H26ClF3N4O4/c1-21(10-23,11-31)19(33)28-15-4-2-3-5-16(15)30-9-13-7-6-12(8-14(13)18(30)32)17(27)29-20(34)22(24,25)26/h6-8,15-16,31H,2-5,9-11H2,1H3,(H,28,33)(H2,27,29,34)/t15-,16?,21+/m0/s1
InChIKeyNXHOWJNINXAAQN-VTBIZFIGSA-N
MW502.92 g/mol
LogP2.31
Rot. Bonds6

About (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide

(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide (PubChem CID 148711438) has the molecular formula C22H26ClF3N4O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide
PubChem CID148711438
Molecular FormulaC22H26ClF3N4O4
Molecular Weight502.92 g/mol
Exact Mass502.16
IUPAC Name(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC[C@@H]1NC(=O)[C@@](C)(CO)CCl)C2
InChIInChI=1S/C22H26ClF3N4O4/c1-21(10-23,11-31)19(33)28-15-4-2-3-5-16(15)30-9-13-7-6-12(8-14(13)18(30)32)17(27)29-20(34)22(24,25)26/h6-8,15-16,31H,2-5,9-11H2,1H3,(H,28,33)(H2,27,29,34)/t15-,16?,21+/m0/s1
InChIKeyNXHOWJNINXAAQN-VTBIZFIGSA-N
XLogP2.31
TPSA122.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.92
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
The IUPAC name of (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide (CID 148711438) is (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
The canonical SMILES for (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC[C@@H]1NC(=O)[C@@](C)(CO)CCl)C2.
What is the InChIKey of (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
The InChIKey is NXHOWJNINXAAQN-VTBIZFIGSA-N. The full InChI is InChI=1S/C22H26ClF3N4O4/c1-21(10-23,11-31)19(33)28-15-4-2-3-5-16(15)30-9-13-7-6-12(8-14(13)18(30)32)17(27)29-20(34)22(24,25)26/h6-8,15-16,31H,2-5,9-11H2,1H3,(H,28,33)(H2,27,29,34)/t15-,16?,21+/m0/s1.
What are the key properties of (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide has a molecular weight of 502.92 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide is sourced from PubChem (CID 148711438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).