1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea

C20H16F3N5O4 — CID 56946183

IUPAC1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-18(29)25-16-9-27-10-17(28(30)31)26-19(27)32-11-16/h1-8,10,16H,9,11H2,(H2,24,25,29)/t16-/m0/s1
InChIKeyXZBATEJCOPXPNP-INIZCTEOSA-N
MW447.37 g/mol
LogP4.06
Rot. Bonds4

About 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea

1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea (PubChem CID 56946183) has the molecular formula C20H16F3N5O4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
PubChem CID56946183
Molecular FormulaC20H16F3N5O4
Molecular Weight447.37 g/mol
Exact Mass447.12
IUPAC Name1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-18(29)25-16-9-27-10-17(28(30)31)26-19(27)32-11-16/h1-8,10,16H,9,11H2,(H2,24,25,29)/t16-/m0/s1
InChIKeyXZBATEJCOPXPNP-INIZCTEOSA-N
XLogP4.06
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea
CID 56946395
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate
CID 56946501
(6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 162644364
(6S)-2-nitro-6-[(4-phenylphenyl)methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627875
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 154114146
1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea
CID 127040774
(6S)-N-[[2-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 86342024
1-(5-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107585253
1-(1-tert-butylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 68609241
1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155497943
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate
CID 23081329

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The IUPAC name of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea (CID 56946183) is 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea is O=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The InChIKey is XZBATEJCOPXPNP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16F3N5O4/c21-20(22,23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-18(29)25-16-9-27-10-17(28(30)31)26-19(27)32-11-16/h1-8,10,16H,9,11H2,(H2,24,25,29)/t16-/m0/s1.
What are the key properties of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea has a molecular weight of 447.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea is sourced from PubChem (CID 56946183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).