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

C31H34F5N5O3 — CID 146361499

IUPAC3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F
InChIInChI=1S/C31H34F5N5O3/c1-4-20-18-40(30(43)23-9-8-19(32)17-24(23)31(34,35)36)15-16-41(20)25-11-10-21(22-7-6-12-39-29(22)44-5-2)27(33)26(25)28(42)38-14-13-37-3/h6-12,17,20,37H,4-5,13-16,18H2,1-3H3,(H,38,42)/t20-/m1/s1
InChIKeyWHYJEMLDYOMJKO-HXUWFJFHSA-N
MW619.64 g/mol
LogP5.13
Rot. Bonds10

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

3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide (PubChem CID 146361499) has the molecular formula C31H34F5N5O3 and a molecular weight of 619.64 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
PubChem CID146361499
Molecular FormulaC31H34F5N5O3
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F
InChIInChI=1S/C31H34F5N5O3/c1-4-20-18-40(30(43)23-9-8-19(32)17-24(23)31(34,35)36)15-16-41(20)25-11-10-21(22-7-6-12-39-29(22)44-5-2)27(33)26(25)28(42)38-14-13-37-3/h6-12,17,20,37H,4-5,13-16,18H2,1-3H3,(H,38,42)/t20-/m1/s1
InChIKeyWHYJEMLDYOMJKO-HXUWFJFHSA-N
XLogP5.13
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide (CID 146361499) is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is WHYJEMLDYOMJKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H34F5N5O3/c1-4-20-18-40(30(43)23-9-8-19(32)17-24(23)31(34,35)36)15-16-41(20)25-11-10-21(22-7-6-12-39-29(22)44-5-2)27(33)26(25)28(42)38-14-13-37-3/h6-12,17,20,37H,4-5,13-16,18H2,1-3H3,(H,38,42)/t20-/m1/s1.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 619.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 146361499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).