1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea

C17H15F3N4O5 — CID 17377710

IUPAC1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea
SMILESCC(Oc1cccc(C(F)(F)F)c1)C(=O)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O5/c1-10(29-14-7-2-4-11(8-14)17(18,19)20)15(25)22-23-16(26)21-12-5-3-6-13(9-12)24(27)28/h2-10H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyNRTICIPNUZGOTP-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea

1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea (PubChem CID 17377710) has the molecular formula C17H15F3N4O5 and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea
PubChem CID17377710
Molecular FormulaC17H15F3N4O5
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea
SMILESCC(Oc1cccc(C(F)(F)F)c1)C(=O)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O5/c1-10(29-14-7-2-4-11(8-14)17(18,19)20)15(25)22-23-16(26)21-12-5-3-6-13(9-12)24(27)28/h2-10H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyNRTICIPNUZGOTP-UHFFFAOYSA-N
XLogP3.23
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea
CID 3773993
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5077651
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
4-[[(2S)-2-(3-nitrophenoxy)propanoyl]amino]benzamide
CID 7865285
(2S)-2-(3,4-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 890062
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770715
(2R)-2-[3,5-bis(trifluoromethyl)phenoxy]-N-(3-methylphenyl)propanamide
CID 2400517

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea (CID 17377710) is 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea is CC(Oc1cccc(C(F)(F)F)c1)C(=O)NNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea?
The InChIKey is NRTICIPNUZGOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O5/c1-10(29-14-7-2-4-11(8-14)17(18,19)20)15(25)22-23-16(26)21-12-5-3-6-13(9-12)24(27)28/h2-10H,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea?
1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea has a molecular weight of 412.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea is sourced from PubChem (CID 17377710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).