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

C27H28F8N4O2 — CID 118576379

IUPAC(2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]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)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F8N4O2/c28-20-8-6-16(10-18(20)26(30,31)32)13-23(40)39-25(36)38-22(12-15-4-2-1-3-5-15)24(41)37-14-17-7-9-21(29)19(11-17)27(33,34)35/h6-11,15,22H,1-5,12-14H2,(H,37,41)(H3,36,38,39,40)/t22-/m1/s1
InChIKeyJCEDGYRKPPNVGW-JOCHJYFZSA-N
MW592.53 g/mol
LogP5.63
Rot. Bonds8

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

(2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 118576379) has the molecular formula C27H28F8N4O2 and a molecular weight of 592.53 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID118576379
Molecular FormulaC27H28F8N4O2
Molecular Weight592.53 g/mol
Exact Mass592.21
IUPAC Name(2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]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)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F8N4O2/c28-20-8-6-16(10-18(20)26(30,31)32)13-23(40)39-25(36)38-22(12-15-4-2-1-3-5-15)24(41)37-14-17-7-9-21(29)19(11-17)27(33,34)35/h6-11,15,22H,1-5,12-14H2,(H,37,41)(H3,36,38,39,40)/t22-/m1/s1
InChIKeyJCEDGYRKPPNVGW-JOCHJYFZSA-N
XLogP5.63
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 55.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide (CID 118576379) is (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]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)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is JCEDGYRKPPNVGW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28F8N4O2/c28-20-8-6-16(10-18(20)26(30,31)32)13-23(40)39-25(36)38-22(12-15-4-2-1-3-5-15)24(41)37-14-17-7-9-21(29)19(11-17)27(33,34)35/h6-11,15,22H,1-5,12-14H2,(H,37,41)(H3,36,38,39,40)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide?
(2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 592.53 g/mol, XLogP of 5.63, 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-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 118576379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).