[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate

C20H11Cl3F3N3O2 — CID 3839688

IUPAC[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1Cl)ON=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H11Cl3F3N3O2/c21-13-6-7-16(14(22)9-13)28-19(30)31-29-17(11-4-2-1-3-5-11)18-15(23)8-12(10-27-18)20(24,25)26/h1-10H,(H,28,30)
InChIKeyGFZXOCDXYDCBQR-UHFFFAOYSA-N
MW488.68 g/mol
LogP7.06
Rot. Bonds4

About [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate

[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate (PubChem CID 3839688) has the molecular formula C20H11Cl3F3N3O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate
PubChem CID3839688
Molecular FormulaC20H11Cl3F3N3O2
Molecular Weight488.68 g/mol
Exact Mass486.99
IUPAC Name[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1Cl)ON=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H11Cl3F3N3O2/c21-13-6-7-16(14(22)9-13)28-19(30)31-29-17(11-4-2-1-3-5-11)18-15(23)8-12(10-27-18)20(24,25)26/h1-10H,(H,28,30)
InChIKeyGFZXOCDXYDCBQR-UHFFFAOYSA-N
XLogP7.06
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethylidene]amino]aniline
CID 2768805
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2,4-dichlorophenyl)methylidene]hydroxylamine
CID 3743948
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate
CID 53396587
6-chloro-N-[(Z)-[(4-chlorophenyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylidene]amino]pyridazin-3-amine
CID 6415793
3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175305750
methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3850728
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 5340619
(3,5-dichloro-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methanone
CID 79786692
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 2781467

Frequently Asked Questions

What is the IUPAC name of [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate?
The IUPAC name of [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate (CID 3839688) is [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate.
What is the SMILES notation for [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate?
The canonical SMILES for [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1Cl)ON=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate?
The InChIKey is GFZXOCDXYDCBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3F3N3O2/c21-13-6-7-16(14(22)9-13)28-19(30)31-29-17(11-4-2-1-3-5-11)18-15(23)8-12(10-27-18)20(24,25)26/h1-10H,(H,28,30).
What are the key properties of [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate?
[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate has a molecular weight of 488.68 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate is sourced from PubChem (CID 3839688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).