N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C20H18Cl2F5N3O — CID 142797562

IUPACN-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESO=C(NC(Cl)(Cl)C(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C20H18Cl2F5N3O/c21-19(22,30-16(31)13-4-2-1-3-5-13)15(12-6-8-18(23,24)9-7-12)14-10-28-17(29-11-14)20(25,26)27/h1-5,10-12,15H,6-9H2,(H,30,31)
InChIKeyBZZMTWYLQVQBCY-UHFFFAOYSA-N
MW482.28 g/mol
LogP5.97
Rot. Bonds5

About N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 142797562) has the molecular formula C20H18Cl2F5N3O and a molecular weight of 482.28 g/mol. Its IUPAC name is N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID142797562
Molecular FormulaC20H18Cl2F5N3O
Molecular Weight482.28 g/mol
Exact Mass481.07
IUPAC NameN-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESO=C(NC(Cl)(Cl)C(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C20H18Cl2F5N3O/c21-19(22,30-16(31)13-4-2-1-3-5-13)15(12-6-8-18(23,24)9-7-12)14-10-28-17(29-11-14)20(25,26)27/h1-5,10-12,15H,6-9H2,(H,30,31)
InChIKeyBZZMTWYLQVQBCY-UHFFFAOYSA-N
XLogP5.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.28
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 142797562) is N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is O=C(NC(Cl)(Cl)C(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is BZZMTWYLQVQBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F5N3O/c21-19(22,30-16(31)13-4-2-1-3-5-13)15(12-6-8-18(23,24)9-7-12)14-10-28-17(29-11-14)20(25,26)27/h1-5,10-12,15H,6-9H2,(H,30,31).
What are the key properties of N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 482.28 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dichloro-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 142797562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).