2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

C32H33F3N6O2 — CID 58366420

IUPAC2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C32H33F3N6O2/c1-22-4-5-23(15-31(42)25-12-24(20-39-6-2-3-7-39)13-27(16-25)32(33,34)35)14-30(22)41-21-29(37-38-41)26-17-28(19-36-18-26)40-8-10-43-11-9-40/h4-5,12-14,16-19,21H,2-3,6-11,15,20H2,1H3
InChIKeyPMOZAFYTYQCPSW-UHFFFAOYSA-N
MW590.65 g/mol
LogP5.51
Rot. Bonds8

About 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366420) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366420
Molecular FormulaC32H33F3N6O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC Name2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C32H33F3N6O2/c1-22-4-5-23(15-31(42)25-12-24(20-39-6-2-3-7-39)13-27(16-25)32(33,34)35)14-30(22)41-21-29(37-38-41)26-17-28(19-36-18-26)40-8-10-43-11-9-40/h4-5,12-14,16-19,21H,2-3,6-11,15,20H2,1H3
InChIKeyPMOZAFYTYQCPSW-UHFFFAOYSA-N
XLogP5.51
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[2-[(1-methylindol-3-yl)methyl]-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]methanone
CID 44215445
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-fluorophenyl)methanone
CID 10218519
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-phenylmethanone
CID 10239744
5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
CID 23158220
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-ylpyridin-3-yl)triazol-1-yl]benzamide
CID 25171422
N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172051
4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172259
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-ylpyridin-3-yl)triazol-1-yl]benzamide
CID 58366310
4-methyl-3-[4-(5-morpholin-4-ylpyridin-3-yl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366343
2-[3-[4-(1,5-Dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366349
2-[4-Methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366366

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366420) is 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PMOZAFYTYQCPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-22-4-5-23(15-31(42)25-12-24(20-39-6-2-3-7-39)13-27(16-25)32(33,34)35)14-30(22)41-21-29(37-38-41)26-17-28(19-36-18-26)40-8-10-43-11-9-40/h4-5,12-14,16-19,21H,2-3,6-11,15,20H2,1H3.
What are the key properties of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 590.65 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).