(2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide

C26H27F7N4O2 — CID 90285156

IUPAC(2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESN/C(=N\[C@H](CC1CCCCC1)C(=O)NCc1ccc(F)c(C(F)(F)F)c1)NC(=O)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C26H27F7N4O2/c27-16-10-20(29)17(21(30)11-16)12-23(38)37-25(34)36-22(9-14-4-2-1-3-5-14)24(39)35-13-15-6-7-19(28)18(8-15)26(31,32)33/h6-8,10-11,14,22H,1-5,9,12-13H2,(H,35,39)(H3,34,36,37,38)/t22-/m1/s1
InChIKeySZRVFRTXELRCSI-JOCHJYFZSA-N
MW560.51 g/mol
LogP4.89
Rot. Bonds8

About (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide

(2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 90285156) has the molecular formula C26H27F7N4O2 and a molecular weight of 560.51 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID90285156
Molecular FormulaC26H27F7N4O2
Molecular Weight560.51 g/mol
Exact Mass560.20
IUPAC Name(2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESN/C(=N\[C@H](CC1CCCCC1)C(=O)NCc1ccc(F)c(C(F)(F)F)c1)NC(=O)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C26H27F7N4O2/c27-16-10-20(29)17(21(30)11-16)12-23(38)37-25(34)36-22(9-14-4-2-1-3-5-14)24(39)35-13-15-6-7-19(28)18(8-15)26(31,32)33/h6-8,10-11,14,22H,1-5,9,12-13H2,(H,35,39)(H3,34,36,37,38)/t22-/m1/s1
InChIKeySZRVFRTXELRCSI-JOCHJYFZSA-N
XLogP4.89
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide (CID 90285156) is (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide is N/C(=N\[C@H](CC1CCCCC1)C(=O)NCc1ccc(F)c(C(F)(F)F)c1)NC(=O)Cc1c(F)cc(F)cc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is SZRVFRTXELRCSI-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27F7N4O2/c27-16-10-20(29)17(21(30)11-16)12-23(38)37-25(34)36-22(9-14-4-2-1-3-5-14)24(39)35-13-15-6-7-19(28)18(8-15)26(31,32)33/h6-8,10-11,14,22H,1-5,9,12-13H2,(H,35,39)(H3,34,36,37,38)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
(2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 560.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 90285156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).