3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide

C29H32F3N7O2 — CID 58366959

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O2/c1-19-6-7-22(15-27(19)39-18-26(35-36-39)24-17-33-37(3)20(24)2)28(40)34-23-9-8-21(25(16-23)29(30,31)32)5-4-10-38-11-13-41-14-12-38/h6-9,15-18H,4-5,10-14H2,1-3H3,(H,34,40)
InChIKeyBJPIJIQHKSCJSE-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.82
Rot. Bonds8

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366959) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID58366959
Molecular FormulaC29H32F3N7O2
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O2/c1-19-6-7-22(15-27(19)39-18-26(35-36-39)24-17-33-37(3)20(24)2)28(40)34-23-9-8-21(25(16-23)29(30,31)32)5-4-10-38-11-13-41-14-12-38/h6-9,15-18H,4-5,10-14H2,1-3H3,(H,34,40)
InChIKeyBJPIJIQHKSCJSE-UHFFFAOYSA-N
XLogP4.82
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-((4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)nicotinamide
CID 118009699
[(2S)-2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 156011286
4-(5-methylpyrazol-1-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9266746
[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 57389895
1H-Indazole-4-carboxaMide, N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-6-[4-(4-MorpholinylMethyl)phenyl]-
CID 60160560
5-(3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylnicotinamide
CID 118392439
4-[1-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-N-methyl-2-(trifluoromethyl)benzamide
CID 168273282
[2-[[4-(4-Fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 72703998
N-[4-methyl-3-(5-morpholin-4-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296508
2-fluoro-N-(6-((2-methoxyacetamido)methyl)-2-phenylpyridin-3-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393633
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide (CID 58366959) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BJPIJIQHKSCJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-19-6-7-22(15-27(19)39-18-26(35-36-39)24-17-33-37(3)20(24)2)28(40)34-23-9-8-21(25(16-23)29(30,31)32)5-4-10-38-11-13-41-14-12-38/h6-9,15-18H,4-5,10-14H2,1-3H3,(H,34,40).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 567.62 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).