N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C32H34FN5O4 — CID 54088490

IUPACN-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1
InChIInChI=1S/C32H34FN5O4/c1-32(30(39)35-24-10-6-3-7-11-24)19-41-29(42-20-32)28-37-26(22-12-14-23(33)15-13-22)27(38-28)25-16-17-34-31(36-25)40-18-21-8-4-2-5-9-21/h2,4-5,8-9,12-17,24,29H,3,6-7,10-11,18-20H2,1H3,(H,35,39)(H,37,38)
InChIKeyMSEHZQPMTFDWHY-UHFFFAOYSA-N
MW571.65 g/mol
LogP5.75
Rot. Bonds8

About N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54088490) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID54088490
Molecular FormulaC32H34FN5O4
Molecular Weight571.65 g/mol
Exact Mass571.26
IUPAC NameN-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1
InChIInChI=1S/C32H34FN5O4/c1-32(30(39)35-24-10-6-3-7-11-24)19-41-29(42-20-32)28-37-26(22-12-14-23(33)15-13-22)27(38-28)25-16-17-34-31(36-25)40-18-21-8-4-2-5-9-21/h2,4-5,8-9,12-17,24,29H,3,6-7,10-11,18-20H2,1H3,(H,35,39)(H,37,38)
InChIKeyMSEHZQPMTFDWHY-UHFFFAOYSA-N
XLogP5.75
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54088490) is N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NC2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1.
What is the InChIKey of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is MSEHZQPMTFDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-32(30(39)35-24-10-6-3-7-11-24)19-41-29(42-20-32)28-37-26(22-12-14-23(33)15-13-22)27(38-28)25-16-17-34-31(36-25)40-18-21-8-4-2-5-9-21/h2,4-5,8-9,12-17,24,29H,3,6-7,10-11,18-20H2,1H3,(H,35,39)(H,37,38).
What are the key properties of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 571.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54088490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).