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

C28H28ClF3N4O3 — CID 175102302

IUPAC2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ccncc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(C(N)=O)c1
InChIInChI=1S/C28H28ClF3N4O3/c1-3-19-16-35(27(38)20-7-6-18(14-23(20)29)28(30,31)32)11-12-36(19)24-8-5-17(13-21(24)26(33)37)22-15-34-10-9-25(22)39-4-2/h5-10,13-15,19H,3-4,11-12,16H2,1-2H3,(H2,33,37)/t19-/m1/s1
InChIKeyOLUHPUQGIYYXRS-LJQANCHMSA-N
MW561.00 g/mol
LogP5.66
Rot. Bonds7

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

2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide (PubChem CID 175102302) has the molecular formula C28H28ClF3N4O3 and a molecular weight of 561.00 g/mol. Its IUPAC name is 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide
PubChem CID175102302
Molecular FormulaC28H28ClF3N4O3
Molecular Weight561.00 g/mol
Exact Mass560.18
IUPAC Name2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ccncc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(C(N)=O)c1
InChIInChI=1S/C28H28ClF3N4O3/c1-3-19-16-35(27(38)20-7-6-18(14-23(20)29)28(30,31)32)11-12-36(19)24-8-5-17(13-21(24)26(33)37)22-15-34-10-9-25(22)39-4-2/h5-10,13-15,19H,3-4,11-12,16H2,1-2H3,(H2,33,37)/t19-/m1/s1
InChIKeyOLUHPUQGIYYXRS-LJQANCHMSA-N
XLogP5.66
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide (CID 175102302) is 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide is CCOc1ccncc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(C(N)=O)c1.
What is the InChIKey of 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide?
The InChIKey is OLUHPUQGIYYXRS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28ClF3N4O3/c1-3-19-16-35(27(38)20-7-6-18(14-23(20)29)28(30,31)32)11-12-36(19)24-8-5-17(13-21(24)26(33)37)22-15-34-10-9-25(22)39-4-2/h5-10,13-15,19H,3-4,11-12,16H2,1-2H3,(H2,33,37)/t19-/m1/s1.
What are the key properties of 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide?
2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide has a molecular weight of 561.00 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 175102302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).