(2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

C23H34F2N4O3 — CID 90285756

IUPAC(2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1cc(F)c(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)c(F)c1
InChIInChI=1S/C23H34F2N4O3/c1-14(2)13-27-22(31)20(9-15-7-5-4-6-8-15)28-23(26)29-21(30)12-17-18(24)10-16(32-3)11-19(17)25/h10-11,14-15,20H,4-9,12-13H2,1-3H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1
InChIKeyJACXCPVSKAQUCG-HXUWFJFHSA-N
MW452.55 g/mol
LogP3.06
Rot. Bonds9

About (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

(2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (PubChem CID 90285756) has the molecular formula C23H34F2N4O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
PubChem CID90285756
Molecular FormulaC23H34F2N4O3
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Name(2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1cc(F)c(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)c(F)c1
InChIInChI=1S/C23H34F2N4O3/c1-14(2)13-27-22(31)20(9-15-7-5-4-6-8-15)28-23(26)29-21(30)12-17-18(24)10-16(32-3)11-19(17)25/h10-11,14-15,20H,4-9,12-13H2,1-3H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1
InChIKeyJACXCPVSKAQUCG-HXUWFJFHSA-N
XLogP3.06
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)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-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (CID 90285756) is (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is COc1cc(F)c(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)c(F)c1.
What is the InChIKey of (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The InChIKey is JACXCPVSKAQUCG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H34F2N4O3/c1-14(2)13-27-22(31)20(9-15-7-5-4-6-8-15)28-23(26)29-21(30)12-17-18(24)10-16(32-3)11-19(17)25/h10-11,14-15,20H,4-9,12-13H2,1-3H3,(H,27,31)(H3,26,28,29,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
(2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide has a molecular weight of 452.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 90285756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).