N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C20H22F3N5O2 — CID 111076648

IUPACN-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)30-17-8-6-15(7-9-17)26-18(24)25-13-14-4-3-5-16(12-14)27-19(29)28-10-1-2-11-28/h3-9,12H,1-2,10-11,13H2,(H,27,29)(H3,24,25,26)
InChIKeyIWBNFXAZVKCNJI-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.14
Rot. Bonds5

About N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111076648) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111076648
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)30-17-8-6-15(7-9-17)26-18(24)25-13-14-4-3-5-16(12-14)27-19(29)28-10-1-2-11-28/h3-9,12H,1-2,10-11,13H2,(H,27,29)(H3,24,25,26)
InChIKeyIWBNFXAZVKCNJI-UHFFFAOYSA-N
XLogP4.14
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076682
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076600
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111083065
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803813
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111076648) is N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is N/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is IWBNFXAZVKCNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-20(22,23)30-17-8-6-15(7-9-17)26-18(24)25-13-14-4-3-5-16(12-14)27-19(29)28-10-1-2-11-28/h3-9,12H,1-2,10-11,13H2,(H,27,29)(H3,24,25,26).
What are the key properties of N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111076648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).