N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide

C26H25Cl2F3N2O — CID 24737789

IUPACN-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccnc(Cl)c2)C(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H25Cl2F3N2O/c1-25(2,3)20-6-4-18(5-7-20)16-33(11-9-17-8-10-32-23(28)12-17)24(34)19-13-21(26(29,30)31)15-22(27)14-19/h4-8,10,12-15H,9,11,16H2,1-3H3
InChIKeyKBLFTKLKVFQTDE-UHFFFAOYSA-N
MW509.40 g/mol
LogP7.59
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide

N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 24737789) has the molecular formula C26H25Cl2F3N2O and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID24737789
Molecular FormulaC26H25Cl2F3N2O
Molecular Weight509.40 g/mol
Exact Mass508.13
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccnc(Cl)c2)C(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H25Cl2F3N2O/c1-25(2,3)20-6-4-18(5-7-20)16-33(11-9-17-8-10-32-23(28)12-17)24(34)19-13-21(26(29,30)31)15-22(27)14-19/h4-8,10,12-15H,9,11,16H2,1-3H3
InChIKeyKBLFTKLKVFQTDE-UHFFFAOYSA-N
XLogP7.59
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide (CID 24737789) is N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide is CC(C)(C)c1ccc(CN(CCc2ccnc(Cl)c2)C(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KBLFTKLKVFQTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O/c1-25(2,3)20-6-4-18(5-7-20)16-33(11-9-17-8-10-32-23(28)12-17)24(34)19-13-21(26(29,30)31)15-22(27)14-19/h4-8,10,12-15H,9,11,16H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide?
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 509.40 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24737789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).