2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

C30H34F3N5O3 — CID 175101552

IUPAC2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3N(C)C)C[C@H]2CC)c(C(N)=O)c1
InChIInChI=1S/C30H34F3N5O3/c1-5-21-18-37(29(40)23-11-10-20(30(31,32)33)17-26(23)36(3)4)14-15-38(21)25-12-9-19(16-24(25)27(34)39)22-8-7-13-35-28(22)41-6-2/h7-13,16-17,21H,5-6,14-15,18H2,1-4H3,(H2,34,39)/t21-/m1/s1
InChIKeyIYBJMEAQTKGFFS-OAQYLSRUSA-N
MW569.63 g/mol
LogP5.07
Rot. Bonds8

About 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 175101552) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
PubChem CID175101552
Molecular FormulaC30H34F3N5O3
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC Name2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3N(C)C)C[C@H]2CC)c(C(N)=O)c1
InChIInChI=1S/C30H34F3N5O3/c1-5-21-18-37(29(40)23-11-10-20(30(31,32)33)17-26(23)36(3)4)14-15-38(21)25-12-9-19(16-24(25)27(34)39)22-8-7-13-35-28(22)41-6-2/h7-13,16-17,21H,5-6,14-15,18H2,1-4H3,(H2,34,39)/t21-/m1/s1
InChIKeyIYBJMEAQTKGFFS-OAQYLSRUSA-N
XLogP5.07
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
CID 175096539
2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide
CID 175102302
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 146361611
N-[[(2R)-azetidin-2-yl]methyl]-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361658
[(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
CID 170421844
4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325188
2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361385
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(2-methoxy-4-methylbenzoyl)piperazin-1-yl]benzamide
CID 146361508
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361676
3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361184
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
CID 146361605
6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
CID 146361524

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 175101552) is 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3N(C)C)C[C@H]2CC)c(C(N)=O)c1.
What is the InChIKey of 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The InChIKey is IYBJMEAQTKGFFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-5-21-18-37(29(40)23-11-10-20(30(31,32)33)17-26(23)36(3)4)14-15-38(21)25-12-9-19(16-24(25)27(34)39)22-8-7-13-35-28(22)41-6-2/h7-13,16-17,21H,5-6,14-15,18H2,1-4H3,(H2,34,39)/t21-/m1/s1.
What are the key properties of 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 569.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 175101552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).