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

C18H15ClF3N5O3 — CID 1487263

IUPAC(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1Cc1ccccn1
InChIInChI=1S/C18H15ClF3N5O3/c19-13-7-10(18(20,21)22)9-25-14(13)24-5-6-27-16(29)12(15(28)26-17(27)30)8-11-3-1-2-4-23-11/h1-4,7,9,12H,5-6,8H2,(H,24,25)(H,26,28,30)/t12-/m1/s1
InChIKeyMCDPAOOVUGJIFZ-GFCCVEGCSA-N
MW441.80 g/mol
LogP2.50
Rot. Bonds6

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

(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1487263) has the molecular formula C18H15ClF3N5O3 and a molecular weight of 441.80 g/mol. Its IUPAC name is (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID1487263
Molecular FormulaC18H15ClF3N5O3
Molecular Weight441.80 g/mol
Exact Mass441.08
IUPAC Name(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1Cc1ccccn1
InChIInChI=1S/C18H15ClF3N5O3/c19-13-7-10(18(20,21)22)9-25-14(13)24-5-6-27-16(29)12(15(28)26-17(27)30)8-11-3-1-2-4-23-11/h1-4,7,9,12H,5-6,8H2,(H,24,25)(H,26,28,30)/t12-/m1/s1
InChIKeyMCDPAOOVUGJIFZ-GFCCVEGCSA-N
XLogP2.50
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione
CID 7085804
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 2767258
6-chloro-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4-dione
CID 78292335
(3aS,4R,7R,7aS)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 124785053
(3aR,4S,7R,7aR)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6558282
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1486831
5-[(4-chlorophenyl)methylidene]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 2768899
(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 136847003
(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7070358
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
CID 2783012
(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 136668878

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 1487263) is (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1Cc1ccccn1.
What is the InChIKey of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MCDPAOOVUGJIFZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15ClF3N5O3/c19-13-7-10(18(20,21)22)9-25-14(13)24-5-6-27-16(29)12(15(28)26-17(27)30)8-11-3-1-2-4-23-11/h1-4,7,9,12H,5-6,8H2,(H,24,25)(H,26,28,30)/t12-/m1/s1.
What are the key properties of (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 441.80 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1487263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).