N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide

C32H36F5N5O3 — CID 146361337

IUPACN-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F
InChIInChI=1S/C32H36F5N5O3/c1-5-21-19-41(31(44)24-10-9-20(33)18-25(24)32(35,36)37)16-17-42(21)26-12-11-22(23-8-7-13-39-30(23)45-6-2)28(34)27(26)29(43)38-14-15-40(3)4/h7-13,18,21H,5-6,14-17,19H2,1-4H3,(H,38,43)/t21-/m1/s1
InChIKeyTXBIFGNKJBGURD-OAQYLSRUSA-N
MW633.66 g/mol
LogP5.48
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide

N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide (PubChem CID 146361337) has the molecular formula C32H36F5N5O3 and a molecular weight of 633.66 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide
PubChem CID146361337
Molecular FormulaC32H36F5N5O3
Molecular Weight633.66 g/mol
Exact Mass633.27
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F
InChIInChI=1S/C32H36F5N5O3/c1-5-21-19-41(31(44)24-10-9-20(33)18-25(24)32(35,36)37)16-17-42(21)26-12-11-22(23-8-7-13-39-30(23)45-6-2)28(34)27(26)29(43)38-14-15-40(3)4/h7-13,18,21H,5-6,14-17,19H2,1-4H3,(H,38,43)/t21-/m1/s1
InChIKeyTXBIFGNKJBGURD-OAQYLSRUSA-N
XLogP5.48
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide (CID 146361337) is N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide?
The InChIKey is TXBIFGNKJBGURD-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H36F5N5O3/c1-5-21-19-41(31(44)24-10-9-20(33)18-25(24)32(35,36)37)16-17-42(21)26-12-11-22(23-8-7-13-39-30(23)45-6-2)28(34)27(26)29(43)38-14-15-40(3)4/h7-13,18,21H,5-6,14-17,19H2,1-4H3,(H,38,43)/t21-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide?
N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide has a molecular weight of 633.66 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 146361337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).