N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide

C20H22ClF3N4OS — CID 144934060

IUPACN-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide
SMILESCN(C=O)NNN(C)c1cccc(C2CC2)c1CSc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C20H22ClF3N4OS/c1-27(12-29)25-26-28(2)18-5-3-4-15(13-6-7-13)16(18)11-30-19-10-14(21)8-9-17(19)20(22,23)24/h3-5,8-10,12-13,25-26H,6-7,11H2,1-2H3
InChIKeySECQAUXDNKNCHU-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.98
Rot. Bonds9

About N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide

N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide (PubChem CID 144934060) has the molecular formula C20H22ClF3N4OS and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide.

Molecular Properties

Compound NameN-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide
PubChem CID144934060
Molecular FormulaC20H22ClF3N4OS
Molecular Weight458.94 g/mol
Exact Mass458.12
IUPAC NameN-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide
SMILESCN(C=O)NNN(C)c1cccc(C2CC2)c1CSc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C20H22ClF3N4OS/c1-27(12-29)25-26-28(2)18-5-3-4-15(13-6-7-13)16(18)11-30-19-10-14(21)8-9-17(19)20(22,23)24/h3-5,8-10,12-13,25-26H,6-7,11H2,1-2H3
InChIKeySECQAUXDNKNCHU-UHFFFAOYSA-N
XLogP4.98
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide?
The IUPAC name of N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide (CID 144934060) is N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide.
What is the SMILES notation for N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide?
The canonical SMILES for N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide is CN(C=O)NNN(C)c1cccc(C2CC2)c1CSc1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide?
The InChIKey is SECQAUXDNKNCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4OS/c1-27(12-29)25-26-28(2)18-5-3-4-15(13-6-7-13)16(18)11-30-19-10-14(21)8-9-17(19)20(22,23)24/h3-5,8-10,12-13,25-26H,6-7,11H2,1-2H3.
What are the key properties of N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide?
N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide has a molecular weight of 458.94 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[5-chloro-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-cyclopropyl-N-methylanilino]hydrazinyl]-N-methylformamide is sourced from PubChem (CID 144934060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).