6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

C20H21F3N4O2 — CID 139267937

IUPAC6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(Cc2cccnc2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O2/c1-12(14-4-6-15(7-5-14)20(21,22)23)25-19(29)16-10-18(28)27-17(26-16)9-13-3-2-8-24-11-13/h2-8,11-12,16-17,26H,9-10H2,1H3,(H,25,29)(H,27,28)/t12-,16?,17?/m1/s1
InChIKeyRNDGKUWXXOFFIK-AXOLYNHLSA-N
MW406.41 g/mol
LogP2.32
Rot. Bonds5

About 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139267937) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139267937
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(Cc2cccnc2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O2/c1-12(14-4-6-15(7-5-14)20(21,22)23)25-19(29)16-10-18(28)27-17(26-16)9-13-3-2-8-24-11-13/h2-8,11-12,16-17,26H,9-10H2,1H3,(H,25,29)(H,27,28)/t12-,16?,17?/m1/s1
InChIKeyRNDGKUWXXOFFIK-AXOLYNHLSA-N
XLogP2.32
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide with MolForge

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Related Compounds

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(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
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CID 10052690
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CID 91895787
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-4-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139267937) is 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(Cc2cccnc2)N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is RNDGKUWXXOFFIK-AXOLYNHLSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-12(14-4-6-15(7-5-14)20(21,22)23)25-19(29)16-10-18(28)27-17(26-16)9-13-3-2-8-24-11-13/h2-8,11-12,16-17,26H,9-10H2,1H3,(H,25,29)(H,27,28)/t12-,16?,17?/m1/s1.
What are the key properties of 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(pyridin-3-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139267937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).