2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride

C21H25Cl2F3N6O2 — CID 170158240

IUPAC2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)Nc1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C21H23F3N6O2.2ClH/c22-21(23,24)32-16-10-6-14(7-11-16)19-28-18(29-30-19)13-4-8-15(9-5-13)27-20(31)17(26)3-1-2-12-25;;/h4-11,17H,1-3,12,25-26H2,(H,27,31)(H,28,29,30);2*1H
InChIKeyCKNCNQRUJDWXKU-UHFFFAOYSA-N
MW521.37 g/mol
LogP4.28
Rot. Bonds9

About 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride

2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride (PubChem CID 170158240) has the molecular formula C21H25Cl2F3N6O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride
PubChem CID170158240
Molecular FormulaC21H25Cl2F3N6O2
Molecular Weight521.37 g/mol
Exact Mass520.14
IUPAC Name2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)Nc1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C21H23F3N6O2.2ClH/c22-21(23,24)32-16-10-6-14(7-11-16)19-28-18(29-30-19)13-4-8-15(9-5-13)27-20(31)17(26)3-1-2-12-25;;/h4-11,17H,1-3,12,25-26H2,(H,27,31)(H,28,29,30);2*1H
InChIKeyCKNCNQRUJDWXKU-UHFFFAOYSA-N
XLogP4.28
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride
CID 71666534
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
[(2R)-1-[[(2R)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid
CID 71563107
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111101571
(2S)-2-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]hexanamide
CID 103831151
(2R)-2,3,3,3-tetrafluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2316804
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
CID 59135376

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride?
The IUPAC name of 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride (CID 170158240) is 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride.
What is the SMILES notation for 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride?
The canonical SMILES for 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride is Cl.Cl.NCCCCC(N)C(=O)Nc1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n[nH]2)cc1.
What is the InChIKey of 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride?
The InChIKey is CKNCNQRUJDWXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2.2ClH/c22-21(23,24)32-16-10-6-14(7-11-16)19-28-18(29-30-19)13-4-8-15(9-5-13)27-20(31)17(26)3-1-2-12-25;;/h4-11,17H,1-3,12,25-26H2,(H,27,31)(H,28,29,30);2*1H.
What are the key properties of 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride?
2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride has a molecular weight of 521.37 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride is sourced from PubChem (CID 170158240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).