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

C23H28F2N4O3 — CID 138676084

IUPACN-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCNC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H28F2N4O3/c1-26-22(30)17-13-29(15-5-3-2-4-6-15)10-9-19(17)27-23(31)20-12-21(32-28-20)16-8-7-14(24)11-18(16)25/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1
InChIKeyHHWFGJPDXAVZHQ-HKUYNNGSSA-N
MW446.50 g/mol
LogP3.12
Rot. Bonds5

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

N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 138676084) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID138676084
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC NameN-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCNC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H28F2N4O3/c1-26-22(30)17-13-29(15-5-3-2-4-6-15)10-9-19(17)27-23(31)20-12-21(32-28-20)16-8-7-14(24)11-18(16)25/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1
InChIKeyHHWFGJPDXAVZHQ-HKUYNNGSSA-N
XLogP3.12
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 138676084) is N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is CNC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is HHWFGJPDXAVZHQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-26-22(30)17-13-29(15-5-3-2-4-6-15)10-9-19(17)27-23(31)20-12-21(32-28-20)16-8-7-14(24)11-18(16)25/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138676084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).