2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide

C23H33ClF3N5O4 — CID 3719727

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
SMILESO=C(NCCCN1CCOCC1)C(C(=O)NCCCN1CCOCC1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H33ClF3N5O4/c24-18-15-17(23(25,26)27)16-30-20(18)19(21(33)28-3-1-5-31-7-11-35-12-8-31)22(34)29-4-2-6-32-9-13-36-14-10-32/h15-16,19H,1-14H2,(H,28,33)(H,29,34)
InChIKeyQDTKFZJHHCHOCN-UHFFFAOYSA-N
MW536.00 g/mol
LogP1.51
Rot. Bonds11

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide (PubChem CID 3719727) has the molecular formula C23H33ClF3N5O4 and a molecular weight of 536.00 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
PubChem CID3719727
Molecular FormulaC23H33ClF3N5O4
Molecular Weight536.00 g/mol
Exact Mass535.22
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
SMILESO=C(NCCCN1CCOCC1)C(C(=O)NCCCN1CCOCC1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H33ClF3N5O4/c24-18-15-17(23(25,26)27)16-30-20(18)19(21(33)28-3-1-5-31-7-11-35-12-8-31)22(34)29-4-2-6-32-9-13-36-14-10-32/h15-16,19H,1-14H2,(H,28,33)(H,29,34)
InChIKeyQDTKFZJHHCHOCN-UHFFFAOYSA-N
XLogP1.51
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.00
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-methyl-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
CID 81226039
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 66989884
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide
CID 17479017
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 21100862
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 2811707
2-(4-chlorophenoxy)-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 3973227
2-methyl-N-(3-morpholin-4-ylpropyl)-1H-imidazole-5-carboxamide
CID 110467560
2-(4-tert-butylphenoxy)-N-(3-morpholin-4-ylpropyl)propanamide
CID 51176280
N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508149
3,5-dichloro-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 17013971
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19521841

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide (CID 3719727) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide is O=C(NCCCN1CCOCC1)C(C(=O)NCCCN1CCOCC1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide?
The InChIKey is QDTKFZJHHCHOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClF3N5O4/c24-18-15-17(23(25,26)27)16-30-20(18)19(21(33)28-3-1-5-31-7-11-35-12-8-31)22(34)29-4-2-6-32-9-13-36-14-10-32/h15-16,19H,1-14H2,(H,28,33)(H,29,34).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide has a molecular weight of 536.00 g/mol, XLogP of 1.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N'-bis(3-morpholin-4-ylpropyl)propanediamide is sourced from PubChem (CID 3719727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).