1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide

C27H23Cl2F4N3O3 — CID 146425869

IUPAC1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide
SMILESO=C(CCl)N(Cc1ccc(C(F)(F)F)cc1)C1(C(=O)Nc2ncc(Cl)cc2F)CC(OCc2ccccc2)C1
InChIInChI=1S/C27H23Cl2F4N3O3/c28-13-23(37)36(15-17-6-8-19(9-7-17)27(31,32)33)26(25(38)35-24-22(30)10-20(29)14-34-24)11-21(12-26)39-16-18-4-2-1-3-5-18/h1-10,14,21H,11-13,15-16H2,(H,34,35,38)
InChIKeyGKUUVDFKXNTALZ-UHFFFAOYSA-N
MW584.40 g/mol
LogP6.22
Rot. Bonds9

About 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide

1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide (PubChem CID 146425869) has the molecular formula C27H23Cl2F4N3O3 and a molecular weight of 584.40 g/mol. Its IUPAC name is 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide
PubChem CID146425869
Molecular FormulaC27H23Cl2F4N3O3
Molecular Weight584.40 g/mol
Exact Mass583.11
IUPAC Name1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide
SMILESO=C(CCl)N(Cc1ccc(C(F)(F)F)cc1)C1(C(=O)Nc2ncc(Cl)cc2F)CC(OCc2ccccc2)C1
InChIInChI=1S/C27H23Cl2F4N3O3/c28-13-23(37)36(15-17-6-8-19(9-7-17)27(31,32)33)26(25(38)35-24-22(30)10-20(29)14-34-24)11-21(12-26)39-16-18-4-2-1-3-5-18/h1-10,14,21H,11-13,15-16H2,(H,34,35,38)
InChIKeyGKUUVDFKXNTALZ-UHFFFAOYSA-N
XLogP6.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide 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 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
The IUPAC name of 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide (CID 146425869) is 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
The canonical SMILES for 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide is O=C(CCl)N(Cc1ccc(C(F)(F)F)cc1)C1(C(=O)Nc2ncc(Cl)cc2F)CC(OCc2ccccc2)C1.
What is the InChIKey of 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
The InChIKey is GKUUVDFKXNTALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F4N3O3/c28-13-23(37)36(15-17-6-8-19(9-7-17)27(31,32)33)26(25(38)35-24-22(30)10-20(29)14-34-24)11-21(12-26)39-16-18-4-2-1-3-5-18/h1-10,14,21H,11-13,15-16H2,(H,34,35,38).
What are the key properties of 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide has a molecular weight of 584.40 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide is sourced from PubChem (CID 146425869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).