(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one

C19H18ClF3N6O2 — CID 1476245

IUPAC(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESC[C@@]1(C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C19H18ClF3N6O2/c1-18(26-17(30)29(28-18)12-5-3-2-4-6-12)15-8-13(31-27-15)10-25-16-14(20)7-11(9-24-16)19(21,22)23/h2-7,9,13,28H,8,10H2,1H3,(H,24,25)(H,26,30)/t13-,18+/m0/s1
InChIKeyNJLXIYHCNXUEGU-SCLBCKFNSA-N
MW454.84 g/mol
LogP3.76
Rot. Bonds5

About (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one

(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one (PubChem CID 1476245) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
PubChem CID1476245
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC Name(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESC[C@@]1(C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C19H18ClF3N6O2/c1-18(26-17(30)29(28-18)12-5-3-2-4-6-12)15-8-13(31-27-15)10-25-16-14(20)7-11(9-24-16)19(21,22)23/h2-7,9,13,28H,8,10H2,1H3,(H,24,25)(H,26,30)/t13-,18+/m0/s1
InChIKeyNJLXIYHCNXUEGU-SCLBCKFNSA-N
XLogP3.76
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-1,2,4-triazolidin-3-one
CID 3753476
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 2773871
3-chloro-N-[[(5R)-3-(1,2-oxazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 1486433
(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 28884704
(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 7084774
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 135533991
6-chloro-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4-dione
CID 78292335
(3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6986453
5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538481
N-[[(2S,3aS)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 7070319
3-chloro-N-[(4-chlorocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 106126082
3-chloro-N-[[(3R)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 97165073

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one (CID 1476245) is (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one is C[C@@]1(C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1.
What is the InChIKey of (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is NJLXIYHCNXUEGU-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c1-18(26-17(30)29(28-18)12-5-3-2-4-6-12)15-8-13(31-27-15)10-25-16-14(20)7-11(9-24-16)19(21,22)23/h2-7,9,13,28H,8,10H2,1H3,(H,24,25)(H,26,30)/t13-,18+/m0/s1.
What are the key properties of (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 454.84 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 1476245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).