1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide

C35H35F3N6O5 — CID 56601993

IUPAC1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCOCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C35H35F3N6O5/c36-35(37,38)26-9-5-6-23(19-26)30-21-41-31(22-40-30)43-34(48)28-20-27(44-13-2-1-3-14-44)10-11-29(28)42-33(47)25-8-4-7-24(18-25)32(46)39-12-16-49-17-15-45/h4-11,18-22,45H,1-3,12-17H2,(H,39,46)(H,42,47)(H,41,43,48)
InChIKeyLMJUXQXIGPXHPQ-UHFFFAOYSA-N
MW676.70 g/mol
LogP5.40
Rot. Bonds12

About 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide

1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 56601993) has the molecular formula C35H35F3N6O5 and a molecular weight of 676.70 g/mol. Its IUPAC name is 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID56601993
Molecular FormulaC35H35F3N6O5
Molecular Weight676.70 g/mol
Exact Mass676.26
IUPAC Name1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCOCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C35H35F3N6O5/c36-35(37,38)26-9-5-6-23(19-26)30-21-41-31(22-40-30)43-34(48)28-20-27(44-13-2-1-3-14-44)10-11-29(28)42-33(47)25-8-4-7-24(18-25)32(46)39-12-16-49-17-15-45/h4-11,18-22,45H,1-3,12-17H2,(H,39,46)(H,42,47)(H,41,43,48)
InChIKeyLMJUXQXIGPXHPQ-UHFFFAOYSA-N
XLogP5.40
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.70
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide (CID 56601993) is 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide is O=C(NCCOCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is LMJUXQXIGPXHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N6O5/c36-35(37,38)26-9-5-6-23(19-26)30-21-41-31(22-40-30)43-34(48)28-20-27(44-13-2-1-3-14-44)10-11-29(28)42-33(47)25-8-4-7-24(18-25)32(46)39-12-16-49-17-15-45/h4-11,18-22,45H,1-3,12-17H2,(H,39,46)(H,42,47)(H,41,43,48).
What are the key properties of 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?
1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 676.70 g/mol, XLogP of 5.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-hydroxyethoxy)ethyl]-3-N-[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 56601993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).