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

C30H33ClF3N5O3 — CID 146361312

IUPACN-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H33ClF3N5O3/c1-3-21-18-38(29(41)23-9-8-20(31)17-25(23)30(32,33)34)14-15-39(21)26-10-7-19(16-24(26)27(40)36-13-11-35)22-6-5-12-37-28(22)42-4-2/h5-10,12,16-17,21H,3-4,11,13-15,18,35H2,1-2H3,(H,36,40)/t21-/m1/s1
InChIKeyQCQLYQKTDDCRGE-OAQYLSRUSA-N
MW604.07 g/mol
LogP5.25
Rot. Bonds9

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

N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 146361312) has the molecular formula C30H33ClF3N5O3 and a molecular weight of 604.07 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
PubChem CID146361312
Molecular FormulaC30H33ClF3N5O3
Molecular Weight604.07 g/mol
Exact Mass603.22
IUPAC NameN-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H33ClF3N5O3/c1-3-21-18-38(29(41)23-9-8-20(31)17-25(23)30(32,33)34)14-15-39(21)26-10-7-19(16-24(26)27(40)36-13-11-35)22-6-5-12-37-28(22)42-4-2/h5-10,12,16-17,21H,3-4,11,13-15,18,35H2,1-2H3,(H,36,40)/t21-/m1/s1
InChIKeyQCQLYQKTDDCRGE-OAQYLSRUSA-N
XLogP5.25
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 146361312) is N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The InChIKey is QCQLYQKTDDCRGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33ClF3N5O3/c1-3-21-18-38(29(41)23-9-8-20(31)17-25(23)30(32,33)34)14-15-39(21)26-10-7-19(16-24(26)27(40)36-13-11-35)22-6-5-12-37-28(22)42-4-2/h5-10,12,16-17,21H,3-4,11,13-15,18,35H2,1-2H3,(H,36,40)/t21-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 604.07 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 146361312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).