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

C32H37ClF3N5O3 — CID 146361256

IUPAC2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-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(C)C)c1
InChIInChI=1S/C32H37ClF3N5O3/c1-5-23-20-40(31(43)25-11-10-22(33)19-27(25)32(34,35)36)16-17-41(23)28-12-9-21(24-8-7-13-38-30(24)44-6-2)18-26(28)29(42)37-14-15-39(3)4/h7-13,18-19,23H,5-6,14-17,20H2,1-4H3,(H,37,42)/t23-/m1/s1
InChIKeyQGVCKHKIVVTFLX-HSZRJFAPSA-N
MW632.13 g/mol
LogP5.85
Rot. Bonds10

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

2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 146361256) has the molecular formula C32H37ClF3N5O3 and a molecular weight of 632.13 g/mol. Its IUPAC name is 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide
PubChem CID146361256
Molecular FormulaC32H37ClF3N5O3
Molecular Weight632.13 g/mol
Exact Mass631.25
IUPAC Name2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-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(C)C)c1
InChIInChI=1S/C32H37ClF3N5O3/c1-5-23-20-40(31(43)25-11-10-22(33)19-27(25)32(34,35)36)16-17-41(23)28-12-9-21(24-8-7-13-38-30(24)44-6-2)18-26(28)29(42)37-14-15-39(3)4/h7-13,18-19,23H,5-6,14-17,20H2,1-4H3,(H,37,42)/t23-/m1/s1
InChIKeyQGVCKHKIVVTFLX-HSZRJFAPSA-N
XLogP5.85
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.13
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 146361256) is 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-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(C)C)c1.
What is the InChIKey of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The InChIKey is QGVCKHKIVVTFLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37ClF3N5O3/c1-5-23-20-40(31(43)25-11-10-22(33)19-27(25)32(34,35)36)16-17-41(23)28-12-9-21(24-8-7-13-38-30(24)44-6-2)18-26(28)29(42)37-14-15-39(3)4/h7-13,18-19,23H,5-6,14-17,20H2,1-4H3,(H,37,42)/t23-/m1/s1.
What are the key properties of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?
2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 632.13 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 146361256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).