(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 162615289

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
SMILESC[C@](CO)(CCl)C(=O)N[C@H]1CCCCC1N1Cc2ccc(/C(N)=N/C(=O)C(F)(F)F)cc2C1=O
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
LogP2.10
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 162615289) 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 CID162615289
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
SMILESC[C@](CO)(CCl)C(=O)N[C@H]1CCCCC1N1Cc2ccc(/C(N)=N/C(=O)C(F)(F)F)cc2C1=O
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
XLogP2.10
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.92
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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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 162615289) 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 C[C@](CO)(CCl)C(=O)N[C@H]1CCCCC1N1Cc2ccc(/C(N)=N/C(=O)C(F)(F)F)cc2C1=O.
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 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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 162615289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).