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

C28H32F2N6O3 — CID 138676273

IUPACN-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1noc(-c2ccc(F)cc2F)n1)c1ccccn1
InChIInChI=1S/C28H32F2N6O3/c1-17(23-9-5-6-13-31-23)32-26(37)21-16-36(19-7-3-2-4-8-19)14-12-24(21)33-27(38)25-34-28(39-35-25)20-11-10-18(29)15-22(20)30/h5-6,9-11,13,15,17,19,21,24H,2-4,7-8,12,14,16H2,1H3,(H,32,37)(H,33,38)/t17-,21-,24-/m1/s1
InChIKeyRGUPOVUPFXVWGC-NYQDVAGCSA-N
MW538.60 g/mol
LogP4.04
Rot. Bonds7

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

N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 138676273) has the molecular formula C28H32F2N6O3 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID138676273
Molecular FormulaC28H32F2N6O3
Molecular Weight538.60 g/mol
Exact Mass538.25
IUPAC NameN-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1noc(-c2ccc(F)cc2F)n1)c1ccccn1
InChIInChI=1S/C28H32F2N6O3/c1-17(23-9-5-6-13-31-23)32-26(37)21-16-36(19-7-3-2-4-8-19)14-12-24(21)33-27(38)25-34-28(39-35-25)20-11-10-18(29)15-22(20)30/h5-6,9-11,13,15,17,19,21,24H,2-4,7-8,12,14,16H2,1H3,(H,32,37)(H,33,38)/t17-,21-,24-/m1/s1
InChIKeyRGUPOVUPFXVWGC-NYQDVAGCSA-N
XLogP4.04
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide (CID 138676273) is N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1noc(-c2ccc(F)cc2F)n1)c1ccccn1.
What is the InChIKey of N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is RGUPOVUPFXVWGC-NYQDVAGCSA-N. The full InChI is InChI=1S/C28H32F2N6O3/c1-17(23-9-5-6-13-31-23)32-26(37)21-16-36(19-7-3-2-4-8-19)14-12-24(21)33-27(38)25-34-28(39-35-25)20-11-10-18(29)15-22(20)30/h5-6,9-11,13,15,17,19,21,24H,2-4,7-8,12,14,16H2,1H3,(H,32,37)(H,33,38)/t17-,21-,24-/m1/s1.
What are the key properties of N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide?
N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-cyclohexyl-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 138676273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).