4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H41F3N6O2 — CID 168934324

IUPAC4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncc(CCCCCCCNC(=O)C2CCCCC2)c(N)c1Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C33H41F3N6O2/c34-33(35,36)26-16-18-39-28(20-26)42-32(44)24-14-12-22(13-15-24)19-27-29(37)25(21-41-30(27)38)11-5-2-1-3-8-17-40-31(43)23-9-6-4-7-10-23/h12-16,18,20-21,23H,1-11,17,19H2,(H,40,43)(H4,37,38,41)(H,39,42,44)
InChIKeyXMXKMSQMVINAQI-UHFFFAOYSA-N
MW610.73 g/mol
LogP6.69
Rot. Bonds13

About 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934324) has the molecular formula C33H41F3N6O2 and a molecular weight of 610.73 g/mol. Its IUPAC name is 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934324
Molecular FormulaC33H41F3N6O2
Molecular Weight610.73 g/mol
Exact Mass610.32
IUPAC Name4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncc(CCCCCCCNC(=O)C2CCCCC2)c(N)c1Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C33H41F3N6O2/c34-33(35,36)26-16-18-39-28(20-26)42-32(44)24-14-12-22(13-15-24)19-27-29(37)25(21-41-30(27)38)11-5-2-1-3-8-17-40-31(43)23-9-6-4-7-10-23/h12-16,18,20-21,23H,1-11,17,19H2,(H,40,43)(H4,37,38,41)(H,39,42,44)
InChIKeyXMXKMSQMVINAQI-UHFFFAOYSA-N
XLogP6.69
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.69
H-Bond Donors ≤ 54
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 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934324) is 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc(CCCCCCCNC(=O)C2CCCCC2)c(N)c1Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XMXKMSQMVINAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O2/c34-33(35,36)26-16-18-39-28(20-26)42-32(44)24-14-12-22(13-15-24)19-27-29(37)25(21-41-30(27)38)11-5-2-1-3-8-17-40-31(43)23-9-6-4-7-10-23/h12-16,18,20-21,23H,1-11,17,19H2,(H,40,43)(H4,37,38,41)(H,39,42,44).
What are the key properties of 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 610.73 g/mol, XLogP of 6.69, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-diamino-5-[7-(cyclohexanecarbonylamino)heptyl]-3-pyridinyl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).