5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide

C18H18ClF2N5O4 — CID 78151469

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)C1NNNC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClF2N5O4/c19-18(20,21)30-12-4-2-11(3-5-12)23-17(27)15-16(25-26-24-15)22-8-10-1-6-13-14(7-10)29-9-28-13/h1-7,15-16,22,24-26H,8-9H2,(H,23,27)
InChIKeyPJJFZPIIXUHGOQ-UHFFFAOYSA-N
MW441.82 g/mol
LogP1.62
Rot. Bonds7

About 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide

5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide (PubChem CID 78151469) has the molecular formula C18H18ClF2N5O4 and a molecular weight of 441.82 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide
PubChem CID78151469
Molecular FormulaC18H18ClF2N5O4
Molecular Weight441.82 g/mol
Exact Mass441.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)C1NNNC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClF2N5O4/c19-18(20,21)30-12-4-2-11(3-5-12)23-17(27)15-16(25-26-24-15)22-8-10-1-6-13-14(7-10)29-9-28-13/h1-7,15-16,22,24-26H,8-9H2,(H,23,27)
InChIKeyPJJFZPIIXUHGOQ-UHFFFAOYSA-N
XLogP1.62
TPSA104.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.82
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide
CID 75271855
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136698
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 99653378
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide
CID 78373314
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109136687
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide (CID 78151469) is 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)C1NNNC1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide?
The InChIKey is PJJFZPIIXUHGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O4/c19-18(20,21)30-12-4-2-11(3-5-12)23-17(27)15-16(25-26-24-15)22-8-10-1-6-13-14(7-10)29-9-28-13/h1-7,15-16,22,24-26H,8-9H2,(H,23,27).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide?
5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide has a molecular weight of 441.82 g/mol, XLogP of 1.62, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide is sourced from PubChem (CID 78151469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).