N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C27H30F3N7O — CID 58366646

IUPACN-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCCCCNCc1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N7O/c1-5-6-11-31-14-20-9-10-21(13-23(20)27(28,29)30)33-26(38)19-8-7-17(2)25(12-19)37-16-24(34-35-37)22-15-32-36(4)18(22)3/h7-10,12-13,15-16,31H,5-6,11,14H2,1-4H3,(H,33,38)
InChIKeyDIPXENFTYURTIW-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.45
Rot. Bonds9

About N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366646) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366646
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC NameN-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCCCCNCc1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N7O/c1-5-6-11-31-14-20-9-10-21(13-23(20)27(28,29)30)33-26(38)19-8-7-17(2)25(12-19)37-16-24(34-35-37)22-15-32-36(4)18(22)3/h7-10,12-13,15-16,31H,5-6,11,14H2,1-4H3,(H,33,38)
InChIKeyDIPXENFTYURTIW-UHFFFAOYSA-N
XLogP5.45
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(propan-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 58366570
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366707
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366431
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366438
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366385
N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366451
N-[3-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366897
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366898
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 70903013
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58366825

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366646) is N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is CCCCNCc1ccc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is DIPXENFTYURTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-5-6-11-31-14-20-9-10-21(13-23(20)27(28,29)30)33-26(38)19-8-7-17(2)25(12-19)37-16-24(34-35-37)22-15-32-36(4)18(22)3/h7-10,12-13,15-16,31H,5-6,11,14H2,1-4H3,(H,33,38).
What are the key properties of N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 525.58 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).