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

C28H32F3N7O — CID 25170397

IUPACN-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CNC(C)(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N7O/c1-16-8-9-19(11-25(16)38-15-24(35-36-38)22-14-33-37(7)18(22)3)26(39)34-21-10-20(13-32-27(4,5)6)17(2)23(12-21)28(29,30)31/h8-12,14-15,32H,13H2,1-7H3,(H,34,39)
InChIKeyKPVGBWOKYIWANT-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.75
Rot. Bonds6

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

N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25170397) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID25170397
Molecular FormulaC28H32F3N7O
Molecular Weight539.61 g/mol
Exact Mass539.26
IUPAC NameN-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CNC(C)(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N7O/c1-16-8-9-19(11-25(16)38-15-24(35-36-38)22-14-33-37(7)18(22)3)26(39)34-21-10-20(13-32-27(4,5)6)17(2)23(12-21)28(29,30)31/h8-12,14-15,32H,13H2,1-7H3,(H,34,39)
InChIKeyKPVGBWOKYIWANT-UHFFFAOYSA-N
XLogP5.75
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(5-((4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)nicotinamide
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N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
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CID 57389400
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
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N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389883
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25170397) is N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CNC(C)(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is KPVGBWOKYIWANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-16-8-9-19(11-25(16)38-15-24(35-36-38)22-14-33-37(7)18(22)3)26(39)34-21-10-20(13-32-27(4,5)6)17(2)23(12-21)28(29,30)31/h8-12,14-15,32H,13H2,1-7H3,(H,34,39).
What are the key properties of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 539.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).