N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C22H26F2N4O3 — CID 162664758

IUPACN-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H26F2N4O3/c23-13-6-7-15(17(24)10-13)20-11-19(27-31-20)22(30)26-18-8-9-28(12-16(18)21(25)29)14-4-2-1-3-5-14/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H2,25,29)(H,26,30)/t16-,18-/m0/s1
InChIKeyDJXNMCYMVCIEEW-WMZOPIPTSA-N
MW432.47 g/mol
LogP2.86
Rot. Bonds5

About N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 162664758) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID162664758
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H26F2N4O3/c23-13-6-7-15(17(24)10-13)20-11-19(27-31-20)22(30)26-18-8-9-28(12-16(18)21(25)29)14-4-2-1-3-5-14/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H2,25,29)(H,26,30)/t16-,18-/m0/s1
InChIKeyDJXNMCYMVCIEEW-WMZOPIPTSA-N
XLogP2.86
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 162664758) is N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is DJXNMCYMVCIEEW-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c23-13-6-7-15(17(24)10-13)20-11-19(27-31-20)22(30)26-18-8-9-28(12-16(18)21(25)29)14-4-2-1-3-5-14/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H2,25,29)(H,26,30)/t16-,18-/m0/s1.
What are the key properties of N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162664758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).