(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione

C14H13ClF3N5O4 — CID 7085804

IUPAC(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCON=C[C@@H]1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O
InChIInChI=1S/C14H13ClF3N5O4/c1-27-21-6-8-11(24)22-13(26)23(12(8)25)3-2-19-10-9(15)4-7(5-20-10)14(16,17)18/h4-6,8H,2-3H2,1H3,(H,19,20)(H,22,24,26)/t8-/m1/s1
InChIKeyCGZLQFKQGSZWHI-MRVPVSSYSA-N
MW407.74 g/mol
LogP1.49
Rot. Bonds6

About (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione

(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7085804) has the molecular formula C14H13ClF3N5O4 and a molecular weight of 407.74 g/mol. Its IUPAC name is (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7085804
Molecular FormulaC14H13ClF3N5O4
Molecular Weight407.74 g/mol
Exact Mass407.06
IUPAC Name(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCON=C[C@@H]1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O
InChIInChI=1S/C14H13ClF3N5O4/c1-27-21-6-8-11(24)22-13(26)23(12(8)25)3-2-19-10-9(15)4-7(5-20-10)14(16,17)18/h4-6,8H,2-3H2,1H3,(H,19,20)(H,22,24,26)/t8-/m1/s1
InChIKeyCGZLQFKQGSZWHI-MRVPVSSYSA-N
XLogP1.49
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione (CID 7085804) is (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione is CON=C[C@@H]1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O.
What is the InChIKey of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CGZLQFKQGSZWHI-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13ClF3N5O4/c1-27-21-6-8-11(24)22-13(26)23(12(8)25)3-2-19-10-9(15)4-7(5-20-10)14(16,17)18/h4-6,8H,2-3H2,1H3,(H,19,20)(H,22,24,26)/t8-/m1/s1.
What are the key properties of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 407.74 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7085804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).