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

C27H23Cl2F4N3O3 — CID 146426037

IUPACN-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide
SMILESO=C(Nc1ncc(Cl)cc1F)C1CC(OCc2ccccc2)C1N(Cl)C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23Cl2F4N3O3/c28-19-12-21(30)25(34-14-19)35-26(38)20-13-22(39-15-17-4-2-1-3-5-17)24(20)36(29)23(37)11-8-16-6-9-18(10-7-16)27(31,32)33/h1-7,9-10,12,14,20,22,24H,8,11,13,15H2,(H,34,35,38)
InChIKeyNRXUWTJZLRXGFC-UHFFFAOYSA-N
MW584.40 g/mol
LogP6.42
Rot. Bonds9

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

N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide (PubChem CID 146426037) has the molecular formula C27H23Cl2F4N3O3 and a molecular weight of 584.40 g/mol. Its IUPAC name is N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide
PubChem CID146426037
Molecular FormulaC27H23Cl2F4N3O3
Molecular Weight584.40 g/mol
Exact Mass583.11
IUPAC NameN-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide
SMILESO=C(Nc1ncc(Cl)cc1F)C1CC(OCc2ccccc2)C1N(Cl)C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23Cl2F4N3O3/c28-19-12-21(30)25(34-14-19)35-26(38)20-13-22(39-15-17-4-2-1-3-5-17)24(20)36(29)23(37)11-8-16-6-9-18(10-7-16)27(31,32)33/h1-7,9-10,12,14,20,22,24H,8,11,13,15H2,(H,34,35,38)
InChIKeyNRXUWTJZLRXGFC-UHFFFAOYSA-N
XLogP6.42
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 ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-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 N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide?
The IUPAC name of N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide (CID 146426037) is N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide?
The canonical SMILES for N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide is O=C(Nc1ncc(Cl)cc1F)C1CC(OCc2ccccc2)C1N(Cl)C(=O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide?
The InChIKey is NRXUWTJZLRXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F4N3O3/c28-19-12-21(30)25(34-14-19)35-26(38)20-13-22(39-15-17-4-2-1-3-5-17)24(20)36(29)23(37)11-8-16-6-9-18(10-7-16)27(31,32)33/h1-7,9-10,12,14,20,22,24H,8,11,13,15H2,(H,34,35,38).
What are the key properties of N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide?
N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide has a molecular weight of 584.40 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3-fluoro-2-pyridinyl)-2-[chloro-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylmethoxycyclobutane-1-carboxamide is sourced from PubChem (CID 146426037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).