N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide

C20H19F4N3O2 — CID 139268061

IUPACN-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC1NC(=O)CC(C(=O)NC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C20H19F4N3O2/c1-11-25-16(10-17(28)26-11)19(29)27-18(13-4-8-15(21)9-5-13)12-2-6-14(7-3-12)20(22,23)24/h2-9,11,16,18,25H,10H2,1H3,(H,26,28)(H,27,29)
InChIKeyMXSWCVQNWDJCFJ-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.87
Rot. Bonds4

About N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide

N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268061) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268061
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC NameN-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC1NC(=O)CC(C(=O)NC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C20H19F4N3O2/c1-11-25-16(10-17(28)26-11)19(29)27-18(13-4-8-15(21)9-5-13)12-2-6-14(7-3-12)20(22,23)24/h2-9,11,16,18,25H,10H2,1H3,(H,26,28)(H,27,29)
InChIKeyMXSWCVQNWDJCFJ-UHFFFAOYSA-N
XLogP2.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288163
Casopitant metabolite M31
CID 12001282
US9815796, Example 244
CID 139268175
US9815796, Example 262
CID 139268193
US9815796, Example 337
CID 139268261
US9815796, Example 435
CID 139268358
US10285989, Example 1
CID 145996093
US10285989, Example 2
CID 145996094

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide (CID 139268061) is N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide is CC1NC(=O)CC(C(=O)NC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is MXSWCVQNWDJCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-11-25-16(10-17(28)26-11)19(29)27-18(13-4-8-15(21)9-5-13)12-2-6-14(7-3-12)20(22,23)24/h2-9,11,16,18,25H,10H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 409.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).