3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

C38H40F3N5O5 — CID 66588212

IUPAC3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCN(CCOCCO)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C38H40F3N5O5/c1-45(17-19-51-20-18-47)37(50)29-9-6-8-27(22-29)36(49)44-33-12-11-31(46-15-3-2-4-16-46)24-32(33)34-23-28(13-14-42-34)35(48)43-25-26-7-5-10-30(21-26)38(39,40)41/h5-14,21-24,47H,2-4,15-20,25H2,1H3,(H,43,48)(H,44,49)
InChIKeyYZECRIOQAWJGCR-UHFFFAOYSA-N
MW703.76 g/mol
LogP6.02
Rot. Bonds13

About 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 66588212) has the molecular formula C38H40F3N5O5 and a molecular weight of 703.76 g/mol. Its IUPAC name is 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID66588212
Molecular FormulaC38H40F3N5O5
Molecular Weight703.76 g/mol
Exact Mass703.30
IUPAC Name3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCN(CCOCCO)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C38H40F3N5O5/c1-45(17-19-51-20-18-47)37(50)29-9-6-8-27(22-29)36(49)44-33-12-11-31(46-15-3-2-4-16-46)24-32(33)34-23-28(13-14-42-34)35(48)43-25-26-7-5-10-30(21-26)38(39,40)41/h5-14,21-24,47H,2-4,15-20,25H2,1H3,(H,43,48)(H,44,49)
InChIKeyYZECRIOQAWJGCR-UHFFFAOYSA-N
XLogP6.02
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.76
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 66588212) is 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is CN(CCOCCO)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is YZECRIOQAWJGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O5/c1-45(17-19-51-20-18-47)37(50)29-9-6-8-27(22-29)36(49)44-33-12-11-31(46-15-3-2-4-16-46)24-32(33)34-23-28(13-14-42-34)35(48)43-25-26-7-5-10-30(21-26)38(39,40)41/h5-14,21-24,47H,2-4,15-20,25H2,1H3,(H,43,48)(H,44,49).
What are the key properties of 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 703.76 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(2-hydroxyethoxy)ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).