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

C22H26F2N4O3 — CID 138676447

IUPACN-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C22H26F2N4O3/c1-27(2)22(30)16-12-28(11-13-3-4-13)8-7-18(16)25-21(29)20-10-19(26-31-20)15-6-5-14(23)9-17(15)24/h5-6,9-10,13,16,18H,3-4,7-8,11-12H2,1-2H3,(H,25,29)/t16-,18-/m1/s1
InChIKeyUWHQJTAUWSUDKM-SJLPKXTDSA-N
MW432.47 g/mol
LogP2.54
Rot. Bonds6

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

N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide (PubChem CID 138676447) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
PubChem CID138676447
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C22H26F2N4O3/c1-27(2)22(30)16-12-28(11-13-3-4-13)8-7-18(16)25-21(29)20-10-19(26-31-20)15-6-5-14(23)9-17(15)24/h5-6,9-10,13,16,18H,3-4,7-8,11-12H2,1-2H3,(H,25,29)/t16-,18-/m1/s1
InChIKeyUWHQJTAUWSUDKM-SJLPKXTDSA-N
XLogP2.54
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide (CID 138676447) is N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide is CN(C)C(=O)[C@@H]1CN(CC2CC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)no1.
What is the InChIKey of N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is UWHQJTAUWSUDKM-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-27(2)22(30)16-12-28(11-13-3-4-13)8-7-18(16)25-21(29)20-10-19(26-31-20)15-6-5-14(23)9-17(15)24/h5-6,9-10,13,16,18H,3-4,7-8,11-12H2,1-2H3,(H,25,29)/t16-,18-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide?
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(cyclopropylmethyl)-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 138676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).