N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide

C22H27F2N5O3 — CID 164607335

IUPACN-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1nnc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C22H27F2N5O3/c1-25-19(30)16-12-29(14-5-3-2-4-6-14)10-9-18(16)26-20(31)22-28-27-21(32-22)15-8-7-13(23)11-17(15)24/h7-8,11,14,16,18H,2-6,9-10,12H2,1H3,(H,25,30)(H,26,31)/t16-,18-/m1/s1
InChIKeySLNSPBSZFFGHRD-SJLPKXTDSA-N
MW447.49 g/mol
LogP2.51
Rot. Bonds5

About N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide

N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 164607335) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID164607335
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC NameN-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1nnc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C22H27F2N5O3/c1-25-19(30)16-12-29(14-5-3-2-4-6-14)10-9-18(16)26-20(31)22-28-27-21(32-22)15-8-7-13(23)11-17(15)24/h7-8,11,14,16,18H,2-6,9-10,12H2,1H3,(H,25,30)(H,26,31)/t16-,18-/m1/s1
InChIKeySLNSPBSZFFGHRD-SJLPKXTDSA-N
XLogP2.51
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide (CID 164607335) is N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide is CNC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1nnc(-c2ccc(F)cc2F)o1.
What is the InChIKey of N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is SLNSPBSZFFGHRD-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-25-19(30)16-12-29(14-5-3-2-4-6-14)10-9-18(16)26-20(31)22-28-27-21(32-22)15-8-7-13(23)11-17(15)24/h7-8,11,14,16,18H,2-6,9-10,12H2,1H3,(H,25,30)(H,26,31)/t16-,18-/m1/s1.
What are the key properties of N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 164607335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).