N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide

C24H20ClF3N4O2 — CID 69397583

IUPACN-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)nc1
InChIInChI=1S/C24H20ClF3N4O2/c25-17-7-9-18(10-8-17)30-22(33)16-6-11-21(29-14-16)31-12-3-13-32(15-31)23(34)19-4-1-2-5-20(19)24(26,27)28/h1-2,4-11,14H,3,12-13,15H2,(H,30,33)
InChIKeyLUKCEGSCFGERBC-UHFFFAOYSA-N
MW488.90 g/mol
LogP5.32
Rot. Bonds4

About N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide

N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide (PubChem CID 69397583) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide
PubChem CID69397583
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC NameN-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)nc1
InChIInChI=1S/C24H20ClF3N4O2/c25-17-7-9-18(10-8-17)30-22(33)16-6-11-21(29-14-16)31-12-3-13-32(15-31)23(34)19-4-1-2-5-20(19)24(26,27)28/h1-2,4-11,14H,3,12-13,15H2,(H,30,33)
InChIKeyLUKCEGSCFGERBC-UHFFFAOYSA-N
XLogP5.32
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
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5-Chloro-2-ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
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CID 470746
[3-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide (CID 69397583) is N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)nc1.
What is the InChIKey of N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide?
The InChIKey is LUKCEGSCFGERBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c25-17-7-9-18(10-8-17)30-22(33)16-6-11-21(29-14-16)31-12-3-13-32(15-31)23(34)19-4-1-2-5-20(19)24(26,27)28/h1-2,4-11,14H,3,12-13,15H2,(H,30,33).
What are the key properties of N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide?
N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide has a molecular weight of 488.90 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 69397583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).