2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide

C19H16Cl2F5N3O — CID 86716350

IUPAC2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(c2cnc(C(F)(F)F)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl2F5N3O/c20-13-3-1-2-12(14(13)21)15(30)29-10-17(4-6-18(22,23)7-5-17)11-8-27-16(28-9-11)19(24,25)26/h1-3,8-9H,4-7,10H2,(H,29,30)
InChIKeyYUZMKQKVLJEEJJ-UHFFFAOYSA-N
MW468.25 g/mol
LogP5.68
Rot. Bonds4

About 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide

2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide (PubChem CID 86716350) has the molecular formula C19H16Cl2F5N3O and a molecular weight of 468.25 g/mol. Its IUPAC name is 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide
PubChem CID86716350
Molecular FormulaC19H16Cl2F5N3O
Molecular Weight468.25 g/mol
Exact Mass467.06
IUPAC Name2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(c2cnc(C(F)(F)F)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl2F5N3O/c20-13-3-1-2-12(14(13)21)15(30)29-10-17(4-6-18(22,23)7-5-17)11-8-27-16(28-9-11)19(24,25)26/h1-3,8-9H,4-7,10H2,(H,29,30)
InChIKeyYUZMKQKVLJEEJJ-UHFFFAOYSA-N
XLogP5.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.25
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide (CID 86716350) is 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide is O=C(NCC1(c2cnc(C(F)(F)F)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide?
The InChIKey is YUZMKQKVLJEEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F5N3O/c20-13-3-1-2-12(14(13)21)15(30)29-10-17(4-6-18(22,23)7-5-17)11-8-27-16(28-9-11)19(24,25)26/h1-3,8-9H,4-7,10H2,(H,29,30).
What are the key properties of 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide?
2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide has a molecular weight of 468.25 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[[4,4-difluoro-1-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 86716350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).