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

C18H22F3N3O2 — CID 155497943

IUPAC1-[(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
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)22-17(25)23-14-7-15-10-26-16(11-1-2-11)9-24(15)8-14/h3-6,11,14-16H,1-2,7-10H2,(H2,22,23,25)/t14-,15-,16-/m0/s1
InChIKeyCWSISZSBWGKWGM-JYJNAYRXSA-N
MW369.39 g/mol
LogP3.08
Rot. Bonds3

About 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

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 (PubChem CID 155497943) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155497943
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name1-[(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
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)22-17(25)23-14-7-15-10-26-16(11-1-2-11)9-24(15)8-14/h3-6,11,14-16H,1-2,7-10H2,(H2,22,23,25)/t14-,15-,16-/m0/s1
InChIKeyCWSISZSBWGKWGM-JYJNAYRXSA-N
XLogP3.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-phenylurea
CID 154818688
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea
CID 155501113
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-fluorophenyl)urea
CID 154820568
1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea
CID 155502548
1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methoxyphenyl)urea
CID 154817545
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-chlorobenzamide
CID 155506929
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-dichlorobenzamide
CID 154823870
1-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-phenoxyphenyl)urea
CID 154819930
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 154114146
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-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56859332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1.
What is the InChIKey of 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?
The InChIKey is CWSISZSBWGKWGM-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)22-17(25)23-14-7-15-10-26-16(11-1-2-11)9-24(15)8-14/h3-6,11,14-16H,1-2,7-10H2,(H2,22,23,25)/t14-,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 369.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155497943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).