N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine

C31H42F3N7 — CID 171067467

IUPACN-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine
SMILESCc1cc(-n2cnnc2C)cc(NCCC(C)CCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c1CN(C)C
InChIInChI=1S/C31H42F3N7/c1-21(8-6-7-12-35-18-26-16-24-15-25(31(32,33)34)9-10-29(24)38-26)11-13-36-30-17-27(41-20-37-39-23(41)3)14-22(2)28(30)19-40(4)5/h9-10,14-17,20-21,35-36,38H,6-8,11-13,18-19H2,1-5H3
InChIKeyHGBHAIZBDGTYPL-UHFFFAOYSA-N
MW569.72 g/mol
LogP6.84
Rot. Bonds14

About N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine

N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine (PubChem CID 171067467) has the molecular formula C31H42F3N7 and a molecular weight of 569.72 g/mol. Its IUPAC name is N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine
PubChem CID171067467
Molecular FormulaC31H42F3N7
Molecular Weight569.72 g/mol
Exact Mass569.35
IUPAC NameN-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine
SMILESCc1cc(-n2cnnc2C)cc(NCCC(C)CCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c1CN(C)C
InChIInChI=1S/C31H42F3N7/c1-21(8-6-7-12-35-18-26-16-24-15-25(31(32,33)34)9-10-29(24)38-26)11-13-36-30-17-27(41-20-37-39-23(41)3)14-22(2)28(30)19-40(4)5/h9-10,14-17,20-21,35-36,38H,6-8,11-13,18-19H2,1-5H3
InChIKeyHGBHAIZBDGTYPL-UHFFFAOYSA-N
XLogP6.84
TPSA73.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine with MolForge

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Related Compounds

6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine
CID 171067651
6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine
CID 171067453
N-methyl-3-[5-(trifluoromethyl)-1H-indol-2-yl]propan-1-amine
CID 117195108
5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066515
[5-(trifluoromethyl)-1H-indol-2-yl]methanamine
CID 117195095
5-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115325146
N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine
CID 134859783
(2S)-1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 106932273
1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 66479358
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 56719692
2-methyl-N-octan-2-yl-5-(trifluoromethyl)aniline
CID 66480732
5-tert-butyl-2-(trifluoromethyl)-1H-indole
CID 84629986

Frequently Asked Questions

What is the IUPAC name of N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine?
The IUPAC name of N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine (CID 171067467) is N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine.
What is the SMILES notation for N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine?
The canonical SMILES for N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine is Cc1cc(-n2cnnc2C)cc(NCCC(C)CCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c1CN(C)C.
What is the InChIKey of N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine?
The InChIKey is HGBHAIZBDGTYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N7/c1-21(8-6-7-12-35-18-26-16-24-15-25(31(32,33)34)9-10-29(24)38-26)11-13-36-30-17-27(41-20-37-39-23(41)3)14-22(2)28(30)19-40(4)5/h9-10,14-17,20-21,35-36,38H,6-8,11-13,18-19H2,1-5H3.
What are the key properties of N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine?
N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine has a molecular weight of 569.72 g/mol, XLogP of 6.84, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(dimethylamino)methyl]-3-methyl-5-(3-methyl-1,2,4-triazol-4-yl)phenyl]-3-methyl-N'-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]heptane-1,7-diamine is sourced from PubChem (CID 171067467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).