tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate

C25H26Cl2F3N3O4 — CID 146465156

IUPACtert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)Nc2ncc(Cl)cc2F)(N(Cc2ccc(C(F)F)cc2)C(=O)CCl)C1
InChIInChI=1S/C25H26Cl2F3N3O4/c1-24(2,3)37-22(35)16-9-25(10-16,23(36)32-21-18(28)8-17(27)12-31-21)33(19(34)11-26)13-14-4-6-15(7-5-14)20(29)30/h4-8,12,16,20H,9-11,13H2,1-3H3,(H,31,32,36)
InChIKeyZPCKQKDNSMUAFS-UHFFFAOYSA-N
MW560.40 g/mol
LogP5.51
Rot. Bonds8

About tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate

tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate (PubChem CID 146465156) has the molecular formula C25H26Cl2F3N3O4 and a molecular weight of 560.40 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
PubChem CID146465156
Molecular FormulaC25H26Cl2F3N3O4
Molecular Weight560.40 g/mol
Exact Mass559.13
IUPAC Nametert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)Nc2ncc(Cl)cc2F)(N(Cc2ccc(C(F)F)cc2)C(=O)CCl)C1
InChIInChI=1S/C25H26Cl2F3N3O4/c1-24(2,3)37-22(35)16-9-25(10-16,23(36)32-21-18(28)8-17(27)12-31-21)33(19(34)11-26)13-14-4-6-15(7-5-14)20(29)30/h4-8,12,16,20H,9-11,13H2,1-3H3,(H,31,32,36)
InChIKeyZPCKQKDNSMUAFS-UHFFFAOYSA-N
XLogP5.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate (CID 146465156) is tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1CC(C(=O)Nc2ncc(Cl)cc2F)(N(Cc2ccc(C(F)F)cc2)C(=O)CCl)C1.
What is the InChIKey of tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is ZPCKQKDNSMUAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N3O4/c1-24(2,3)37-22(35)16-9-25(10-16,23(36)32-21-18(28)8-17(27)12-31-21)33(19(34)11-26)13-14-4-6-15(7-5-14)20(29)30/h4-8,12,16,20H,9-11,13H2,1-3H3,(H,31,32,36).
What are the key properties of tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 560.40 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 146465156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).