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

C23H29F2N5O3 — CID 138676369

IUPACN-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C23H29F2N5O3/c1-29(2)23(32)17-13-30(15-6-4-3-5-7-15)11-10-19(17)26-21(31)22-27-20(28-33-22)16-9-8-14(24)12-18(16)25/h8-9,12,15,17,19H,3-7,10-11,13H2,1-2H3,(H,26,31)/t17-,19-/m1/s1
InChIKeyDTNLOCVJGPVCMY-IEBWSBKVSA-N
MW461.51 g/mol
LogP2.86
Rot. Bonds5

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

N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 138676369) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID138676369
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC NameN-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C23H29F2N5O3/c1-29(2)23(32)17-13-30(15-6-4-3-5-7-15)11-10-19(17)26-21(31)22-27-20(28-33-22)16-9-8-14(24)12-18(16)25/h8-9,12,15,17,19H,3-7,10-11,13H2,1-2H3,(H,26,31)/t17-,19-/m1/s1
InChIKeyDTNLOCVJGPVCMY-IEBWSBKVSA-N
XLogP2.86
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 138676369) is N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide is CN(C)C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1nc(-c2ccc(F)cc2F)no1.
What is the InChIKey of N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DTNLOCVJGPVCMY-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-29(2)23(32)17-13-30(15-6-4-3-5-7-15)11-10-19(17)26-21(31)22-27-20(28-33-22)16-9-8-14(24)12-18(16)25/h8-9,12,15,17,19H,3-7,10-11,13H2,1-2H3,(H,26,31)/t17-,19-/m1/s1.
What are the key properties of N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 138676369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).