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

C25H32F2N4O3 — CID 162645617

IUPACN-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCCN(C)C(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C25H32F2N4O3/c1-3-30(2)25(33)19-15-31(17-7-5-4-6-8-17)12-11-21(19)28-24(32)22-14-23(34-29-22)18-10-9-16(26)13-20(18)27/h9-10,13-14,17,19,21H,3-8,11-12,15H2,1-2H3,(H,28,32)/t19-,21-/m0/s1
InChIKeyMEUZZAWNHHXAPG-FPOVZHCZSA-N
MW474.55 g/mol
LogP3.85
Rot. Bonds6

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

N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 162645617) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID162645617
Molecular FormulaC25H32F2N4O3
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC NameN-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCCN(C)C(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C25H32F2N4O3/c1-3-30(2)25(33)19-15-31(17-7-5-4-6-8-17)12-11-21(19)28-24(32)22-14-23(34-29-22)18-10-9-16(26)13-20(18)27/h9-10,13-14,17,19,21H,3-8,11-12,15H2,1-2H3,(H,28,32)/t19-,21-/m0/s1
InChIKeyMEUZZAWNHHXAPG-FPOVZHCZSA-N
XLogP3.85
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 162645617) is N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is CCN(C)C(=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-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is MEUZZAWNHHXAPG-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c1-3-30(2)25(33)19-15-31(17-7-5-4-6-8-17)12-11-21(19)28-24(32)22-14-23(34-29-22)18-10-9-16(26)13-20(18)27/h9-10,13-14,17,19,21H,3-8,11-12,15H2,1-2H3,(H,28,32)/t19-,21-/m0/s1.
What are the key properties of N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162645617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).