(2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene

C26H29F5N2O — CID 143398504

IUPAC(2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene
SMILESC=C/C=C\C=C.CC(C)C[C@H](NC(c1ccc(-c2c(F)cccc2F)cc1)C(F)(F)F)C(N)=O
InChIInChI=1S/C20H21F5N2O.C6H8/c1-11(2)10-16(19(26)28)27-18(20(23,24)25)13-8-6-12(7-9-13)17-14(21)4-3-5-15(17)22;1-3-5-6-4-2/h3-9,11,16,18,27H,10H2,1-2H3,(H2,26,28);3-6H,1-2H2/b;6-5-/t16-,18?;/m0./s1
InChIKeyGERGFSCPWFGCQA-HQEVUPKHSA-N
MW480.52 g/mol
LogP6.64
Rot. Bonds9

About (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene

(2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene (PubChem CID 143398504) has the molecular formula C26H29F5N2O and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene.

Molecular Properties

Compound Name(2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene
PubChem CID143398504
Molecular FormulaC26H29F5N2O
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name(2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene
SMILESC=C/C=C\C=C.CC(C)C[C@H](NC(c1ccc(-c2c(F)cccc2F)cc1)C(F)(F)F)C(N)=O
InChIInChI=1S/C20H21F5N2O.C6H8/c1-11(2)10-16(19(26)28)27-18(20(23,24)25)13-8-6-12(7-9-13)17-14(21)4-3-5-15(17)22;1-3-5-6-4-2/h3-9,11,16,18,27H,10H2,1-2H3,(H2,26,28);3-6H,1-2H2/b;6-5-/t16-,18?;/m0./s1
InChIKeyGERGFSCPWFGCQA-HQEVUPKHSA-N
XLogP6.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene 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 (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene?
The IUPAC name of (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene (CID 143398504) is (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene.
What is the SMILES notation for (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene?
The canonical SMILES for (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene is C=C/C=C\C=C.CC(C)C[C@H](NC(c1ccc(-c2c(F)cccc2F)cc1)C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene?
The InChIKey is GERGFSCPWFGCQA-HQEVUPKHSA-N. The full InChI is InChI=1S/C20H21F5N2O.C6H8/c1-11(2)10-16(19(26)28)27-18(20(23,24)25)13-8-6-12(7-9-13)17-14(21)4-3-5-15(17)22;1-3-5-6-4-2/h3-9,11,16,18,27H,10H2,1-2H3,(H2,26,28);3-6H,1-2H2/b;6-5-/t16-,18?;/m0./s1.
What are the key properties of (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene?
(2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene has a molecular weight of 480.52 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene is sourced from PubChem (CID 143398504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).