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

C28H29F3N6O2S — CID 58366760

IUPAC4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCCCN3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C28H29F3N6O2S/c1-19-5-6-21(14-25(19)37-17-24(34-35-37)26-16-32-18-40-26)27(38)33-23-13-20(12-22(15-23)28(29,30)31)4-2-3-7-36-8-10-39-11-9-36/h5-6,12-18H,2-4,7-11H2,1H3,(H,33,38)
InChIKeyUADPXGDEQAKJFP-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.63
Rot. Bonds9

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

4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (PubChem CID 58366760) has the molecular formula C28H29F3N6O2S and a molecular weight of 570.64 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
PubChem CID58366760
Molecular FormulaC28H29F3N6O2S
Molecular Weight570.64 g/mol
Exact Mass570.20
IUPAC Name4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCCCN3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C28H29F3N6O2S/c1-19-5-6-21(14-25(19)37-17-24(34-35-37)26-16-32-18-40-26)27(38)33-23-13-20(12-22(15-23)28(29,30)31)4-2-3-7-36-8-10-39-11-9-36/h5-6,12-18H,2-4,7-11H2,1H3,(H,33,38)
InChIKeyUADPXGDEQAKJFP-UHFFFAOYSA-N
XLogP5.63
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-morpholin-4-ylethyl)triazol-4-yl]benzamide
CID 172458502
4-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 136576111
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169986
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169987
methyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 25170187
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 25170396
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25171011
N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 25171220
Methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate
CID 25171421
N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172051
N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
CID 45256803

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (CID 58366760) is 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CCCCN3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.
What is the InChIKey of 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The InChIKey is UADPXGDEQAKJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2S/c1-19-5-6-21(14-25(19)37-17-24(34-35-37)26-16-32-18-40-26)27(38)33-23-13-20(12-22(15-23)28(29,30)31)4-2-3-7-36-8-10-39-11-9-36/h5-6,12-18H,2-4,7-11H2,1H3,(H,33,38).
What are the key properties of 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide has a molecular weight of 570.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-morpholin-4-ylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).