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

C27H26ClF3N4O3 — CID 175096539

IUPAC2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
SMILESCC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2cccnc2OC)cc1C(N)=O
InChIInChI=1S/C27H26ClF3N4O3/c1-3-18-15-34(26(37)20-8-7-17(28)14-22(20)27(29,30)31)11-12-35(18)23-9-6-16(13-21(23)24(32)36)19-5-4-10-33-25(19)38-2/h4-10,13-14,18H,3,11-12,15H2,1-2H3,(H2,32,36)/t18-/m1/s1
InChIKeyREOOFYHSRULYHF-GOSISDBHSA-N
MW546.98 g/mol
LogP5.27
Rot. Bonds6

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

2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide (PubChem CID 175096539) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
PubChem CID175096539
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC Name2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
SMILESCC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2cccnc2OC)cc1C(N)=O
InChIInChI=1S/C27H26ClF3N4O3/c1-3-18-15-34(26(37)20-8-7-17(28)14-22(20)27(29,30)31)11-12-35(18)23-9-6-16(13-21(23)24(32)36)19-5-4-10-33-25(19)38-2/h4-10,13-14,18H,3,11-12,15H2,1-2H3,(H2,32,36)/t18-/m1/s1
InChIKeyREOOFYHSRULYHF-GOSISDBHSA-N
XLogP5.27
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 175101552
[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone
CID 146361629
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 146361611
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
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-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361287
2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide
CID 175102302
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361676
azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone
CID 175100297
acetic acid;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 146361252

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide?
The IUPAC name of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide (CID 175096539) is 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide?
The canonical SMILES for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide is CC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2cccnc2OC)cc1C(N)=O.
What is the InChIKey of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide?
The InChIKey is REOOFYHSRULYHF-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-3-18-15-34(26(37)20-8-7-17(28)14-22(20)27(29,30)31)11-12-35(18)23-9-6-16(13-21(23)24(32)36)19-5-4-10-33-25(19)38-2/h4-10,13-14,18H,3,11-12,15H2,1-2H3,(H2,32,36)/t18-/m1/s1.
What are the key properties of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide?
2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide has a molecular weight of 546.98 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 175096539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).