N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C29H35F3N8O — CID 25171423

IUPACN-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N(C)CCCN(C)C)c2C)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H35F3N8O/c1-18-9-10-21(13-26(18)40-17-25(35-36-40)23-16-33-39(7)20(23)3)28(41)34-24-14-22(29(30,31)32)15-27(19(24)2)38(6)12-8-11-37(4)5/h9-10,13-17H,8,11-12H2,1-7H3,(H,34,41)
InChIKeyXXPLYRNYWONKCO-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.25
Rot. Bonds9

About N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25171423) has the molecular formula C29H35F3N8O and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID25171423
Molecular FormulaC29H35F3N8O
Molecular Weight568.65 g/mol
Exact Mass568.29
IUPAC NameN-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N(C)CCCN(C)C)c2C)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H35F3N8O/c1-18-9-10-21(13-26(18)40-17-25(35-36-40)23-16-33-39(7)20(23)3)28(41)34-24-14-22(29(30,31)32)15-27(19(24)2)38(6)12-8-11-37(4)5/h9-10,13-17H,8,11-12H2,1-7H3,(H,34,41)
InChIKeyXXPLYRNYWONKCO-UHFFFAOYSA-N
XLogP5.25
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25171423) is N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N(C)CCCN(C)C)c2C)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is XXPLYRNYWONKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O/c1-18-9-10-21(13-26(18)40-17-25(35-36-40)23-16-33-39(7)20(23)3)28(41)34-24-14-22(29(30,31)32)15-27(19(24)2)38(6)12-8-11-37(4)5/h9-10,13-17H,8,11-12H2,1-7H3,(H,34,41).
What are the key properties of N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 568.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)propyl-methylamino]-2-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25171423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).