[3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate

C18H17ClF3N3O3 — CID 150953287

IUPAC[3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(Cl)n1
InChIInChI=1S/C18H17ClF3N3O3/c1-17(2,28-16(23)27)12(13-5-4-11(9-26)15(19)25-13)7-10-3-6-14(24-8-10)18(20,21)22/h3-6,8-9,12H,7H2,1-2H3,(H2,23,27)
InChIKeyLKNXRPVWQGKPPI-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.16
Rot. Bonds6

About [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate

[3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate (PubChem CID 150953287) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate.

Molecular Properties

Compound Name[3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate
PubChem CID150953287
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name[3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(Cl)n1
InChIInChI=1S/C18H17ClF3N3O3/c1-17(2,28-16(23)27)12(13-5-4-11(9-26)15(19)25-13)7-10-3-6-14(24-8-10)18(20,21)22/h3-6,8-9,12H,7H2,1-2H3,(H2,23,27)
InChIKeyLKNXRPVWQGKPPI-UHFFFAOYSA-N
XLogP4.16
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
The IUPAC name of [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate (CID 150953287) is [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate.
What is the SMILES notation for [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
The canonical SMILES for [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate is CC(C)(OC(N)=O)C(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(Cl)n1.
What is the InChIKey of [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
The InChIKey is LKNXRPVWQGKPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c1-17(2,28-16(23)27)12(13-5-4-11(9-26)15(19)25-13)7-10-3-6-14(24-8-10)18(20,21)22/h3-6,8-9,12H,7H2,1-2H3,(H2,23,27).
What are the key properties of [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
[3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate has a molecular weight of 415.80 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-chloro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate is sourced from PubChem (CID 150953287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).