N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

C30H34F3N5O3 — CID 146361611

IUPACN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H34F3N5O3/c1-3-21-19-37(29(40)23-8-5-6-10-25(23)30(31,32)33)16-17-38(21)26-12-11-20(18-24(26)27(39)35-15-13-34)22-9-7-14-36-28(22)41-4-2/h5-12,14,18,21H,3-4,13,15-17,19,34H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyANJIKUMKBSOIOW-OAQYLSRUSA-N
MW569.63 g/mol
LogP4.60
Rot. Bonds9

About N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (PubChem CID 146361611) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
PubChem CID146361611
Molecular FormulaC30H34F3N5O3
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H34F3N5O3/c1-3-21-19-37(29(40)23-8-5-6-10-25(23)30(31,32)33)16-17-38(21)26-12-11-20(18-24(26)27(39)35-15-13-34)22-9-7-14-36-28(22)41-4-2/h5-12,14,18,21H,3-4,13,15-17,19,34H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyANJIKUMKBSOIOW-OAQYLSRUSA-N
XLogP4.60
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 175101552
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
CID 175096539
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
CID 146361605
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-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361597
3-[4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
CID 146382905
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 N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (CID 146361611) is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The InChIKey is ANJIKUMKBSOIOW-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-3-21-19-37(29(40)23-8-5-6-10-25(23)30(31,32)33)16-17-38(21)26-12-11-20(18-24(26)27(39)35-15-13-34)22-9-7-14-36-28(22)41-4-2/h5-12,14,18,21H,3-4,13,15-17,19,34H2,1-2H3,(H,35,39)/t21-/m1/s1.
What are the key properties of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide has a molecular weight of 569.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 146361611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).