N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide

C30H32ClF3N4O3 — CID 146361374

IUPACN-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide
SMILESCC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2OC)cc1C(=O)NCCN
InChIInChI=1S/C30H32ClF3N4O3/c1-3-21-18-37(29(40)23-10-9-20(17-25(23)31)30(32,33)34)14-15-38(21)26-11-8-19(16-24(26)28(39)36-13-12-35)22-6-4-5-7-27(22)41-2/h4-11,16-17,21H,3,12-15,18,35H2,1-2H3,(H,36,39)/t21-/m1/s1
InChIKeyZZJOVJSIXPRSAR-OAQYLSRUSA-N
MW589.06 g/mol
LogP5.46
Rot. Bonds8

About N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide

N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide (PubChem CID 146361374) has the molecular formula C30H32ClF3N4O3 and a molecular weight of 589.06 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide
PubChem CID146361374
Molecular FormulaC30H32ClF3N4O3
Molecular Weight589.06 g/mol
Exact Mass588.21
IUPAC NameN-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide
SMILESCC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2OC)cc1C(=O)NCCN
InChIInChI=1S/C30H32ClF3N4O3/c1-3-21-18-37(29(40)23-10-9-20(17-25(23)31)30(32,33)34)14-15-38(21)26-11-8-19(16-24(26)28(39)36-13-12-35)22-6-4-5-7-27(22)41-2/h4-11,16-17,21H,3,12-15,18,35H2,1-2H3,(H,36,39)/t21-/m1/s1
InChIKeyZZJOVJSIXPRSAR-OAQYLSRUSA-N
XLogP5.46
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide (CID 146361374) is N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide is CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2OC)cc1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide?
The InChIKey is ZZJOVJSIXPRSAR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32ClF3N4O3/c1-3-21-18-37(29(40)23-10-9-20(17-25(23)31)30(32,33)34)14-15-38(21)26-11-8-19(16-24(26)28(39)36-13-12-35)22-6-4-5-7-27(22)41-2/h4-11,16-17,21H,3,12-15,18,35H2,1-2H3,(H,36,39)/t21-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide has a molecular weight of 589.06 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 146361374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).