N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

C20H21F3N4O3 — CID 111083065

IUPACN-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)30-16-8-6-14(7-9-16)27-19(24)25-12-13-3-1-4-15(11-13)26-18(28)17-5-2-10-29-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,26,28)(H3,24,25,27)
InChIKeyPQUYNJSZZAOSQM-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.63
Rot. Bonds6

About N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111083065) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111083065
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC NameN-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)30-16-8-6-14(7-9-16)27-19(24)25-12-13-3-1-4-15(11-13)26-18(28)17-5-2-10-29-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,26,28)(H3,24,25,27)
InChIKeyPQUYNJSZZAOSQM-UHFFFAOYSA-N
XLogP3.63
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 4878412
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111083043
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
(2R)-N-[3-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 32979083
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803813
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 46540899
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111083065) is N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is N/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is PQUYNJSZZAOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)30-16-8-6-14(7-9-16)27-19(24)25-12-13-3-1-4-15(11-13)26-18(28)17-5-2-10-29-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,26,28)(H3,24,25,27).
What are the key properties of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111083065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).