N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C29H32F3N7O2 — CID 58367007

IUPACN-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(CN(C)CCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C29H32F3N7O2/c1-19-8-9-20(14-26(19)39-18-25(35-36-39)21-7-6-10-33-16-21)28(40)34-24-15-23(29(30,31)32)13-22(27(24)41-5)17-38(4)12-11-37(2)3/h6-10,13-16,18H,11-12,17H2,1-5H3,(H,34,40)
InChIKeyWARSQJQPDMLYHX-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.91
Rot. Bonds10

About N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58367007) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID58367007
Molecular FormulaC29H32F3N7O2
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC NameN-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(CN(C)CCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C29H32F3N7O2/c1-19-8-9-20(14-26(19)39-18-25(35-36-39)21-7-6-10-33-16-21)28(40)34-24-15-23(29(30,31)32)13-22(27(24)41-5)17-38(4)12-11-37(2)3/h6-10,13-16,18H,11-12,17H2,1-5H3,(H,34,40)
InChIKeyWARSQJQPDMLYHX-UHFFFAOYSA-N
XLogP4.91
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide
CID 58861486
N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367032
N-[3-[[tert-butyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366768
N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172462
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide
CID 118964048
methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate
CID 58366669
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366679
N-[3-tert-butyl-5-(3,3-dimethylbutyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[3-(2-cyclopropylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide;N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide;N-[2-methoxy-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 162005180
N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366573
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-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366482

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58367007) is N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(CN(C)CCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1.
What is the InChIKey of N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is WARSQJQPDMLYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-19-8-9-20(14-26(19)39-18-25(35-36-39)21-7-6-10-33-16-21)28(40)34-24-15-23(29(30,31)32)13-22(27(24)41-5)17-38(4)12-11-37(2)3/h6-10,13-16,18H,11-12,17H2,1-5H3,(H,34,40).
What are the key properties of N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 567.62 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58367007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).