N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide

C33H38Cl2FN3O3 — CID 67984427

IUPACN-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(NC3CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)c(F)c2)c(Cl)c1
InChIInChI=1S/C33H38Cl2FN3O3/c1-20-15-27(34)32(28(35)16-20)42-14-13-41-25-9-10-31(29(36)17-25)38-30-11-12-37-18-26(30)33(40)39(24-7-8-24)19-23-6-4-5-21(2)22(23)3/h4-6,9-10,15-17,24,26,30,37-38H,7-8,11-14,18-19H2,1-3H3
InChIKeyOSCMWMVLTQPUHP-UHFFFAOYSA-N
MW614.59 g/mol
LogP7.10
Rot. Bonds11

About N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide

N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 67984427) has the molecular formula C33H38Cl2FN3O3 and a molecular weight of 614.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
PubChem CID67984427
Molecular FormulaC33H38Cl2FN3O3
Molecular Weight614.59 g/mol
Exact Mass613.23
IUPAC NameN-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(NC3CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)c(F)c2)c(Cl)c1
InChIInChI=1S/C33H38Cl2FN3O3/c1-20-15-27(34)32(28(35)16-20)42-14-13-41-25-9-10-31(29(36)17-25)38-30-11-12-37-18-26(30)33(40)39(24-7-8-24)19-23-6-4-5-21(2)22(23)3/h4-6,9-10,15-17,24,26,30,37-38H,7-8,11-14,18-19H2,1-3H3
InChIKeyOSCMWMVLTQPUHP-UHFFFAOYSA-N
XLogP7.10
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide (CID 67984427) is N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(NC3CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)c(F)c2)c(Cl)c1.
What is the InChIKey of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is OSCMWMVLTQPUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2FN3O3/c1-20-15-27(34)32(28(35)16-20)42-14-13-41-25-9-10-31(29(36)17-25)38-30-11-12-37-18-26(30)33(40)39(24-7-8-24)19-23-6-4-5-21(2)22(23)3/h4-6,9-10,15-17,24,26,30,37-38H,7-8,11-14,18-19H2,1-3H3.
What are the key properties of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 614.59 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 67984427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).