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

C33H40ClF3N6O5 — CID 146361252

IUPACacetic 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
SMILESCC(=O)O.CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)n1
InChIInChI=1S/C31H36ClF3N6O3.C2H4O2/c1-5-21-19-40(30(43)22-10-9-20(32)18-24(22)31(33,34)35)16-17-41(21)26-12-11-25(23-8-7-13-37-29(23)44-6-2)38-27(26)28(42)36-14-15-39(3)4;1-2(3)4/h7-13,18,21H,5-6,14-17,19H2,1-4H3,(H,36,42);1H3,(H,3,4)/t21-;/m1./s1
InChIKeyYHFAHXLMRURZPO-ZMBIFBSDSA-N
MW693.17 g/mol
LogP5.34
Rot. Bonds10

About 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

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 (PubChem CID 146361252) has the molecular formula C33H40ClF3N6O5 and a molecular weight of 693.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID146361252
Molecular FormulaC33H40ClF3N6O5
Molecular Weight693.17 g/mol
Exact Mass692.27
IUPAC Nameacetic 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
SMILESCC(=O)O.CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)n1
InChIInChI=1S/C31H36ClF3N6O3.C2H4O2/c1-5-21-19-40(30(43)22-10-9-20(32)18-24(22)31(33,34)35)16-17-41(21)26-12-11-25(23-8-7-13-37-29(23)44-6-2)38-27(26)28(42)36-14-15-39(3)4;1-2(3)4/h7-13,18,21H,5-6,14-17,19H2,1-4H3,(H,36,42);1H3,(H,3,4)/t21-;/m1./s1
InChIKeyYHFAHXLMRURZPO-ZMBIFBSDSA-N
XLogP5.34
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.17
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)n1.
What is the InChIKey of 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?
The InChIKey is YHFAHXLMRURZPO-ZMBIFBSDSA-N. The full InChI is InChI=1S/C31H36ClF3N6O3.C2H4O2/c1-5-21-19-40(30(43)22-10-9-20(32)18-24(22)31(33,34)35)16-17-41(21)26-12-11-25(23-8-7-13-37-29(23)44-6-2)38-27(26)28(42)36-14-15-39(3)4;1-2(3)4/h7-13,18,21H,5-6,14-17,19H2,1-4H3,(H,36,42);1H3,(H,3,4)/t21-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 693.17 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146361252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).