5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

C23H22F2N6O3 — CID 175719275

IUPAC5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H22F2N6O3/c24-13-2-3-14(16(25)10-13)19-11-18(31-34-19)21(33)29-17-4-9-26-12-15(17)20(32)30-23(5-6-23)22-27-7-1-8-28-22/h1-3,7-8,10-11,15,17,26H,4-6,9,12H2,(H,29,33)(H,30,32)/t15-,17+/m1/s1
InChIKeyXTOPLDDLOJUXKM-WBVHZDCISA-N
MW468.46 g/mol
LogP1.92
Rot. Bonds6

About 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 175719275) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID175719275
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H22F2N6O3/c24-13-2-3-14(16(25)10-13)19-11-18(31-34-19)21(33)29-17-4-9-26-12-15(17)20(32)30-23(5-6-23)22-27-7-1-8-28-22/h1-3,7-8,10-11,15,17,26H,4-6,9,12H2,(H,29,33)(H,30,32)/t15-,17+/m1/s1
InChIKeyXTOPLDDLOJUXKM-WBVHZDCISA-N
XLogP1.92
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (CID 175719275) is 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CCNC[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is XTOPLDDLOJUXKM-WBVHZDCISA-N. The full InChI is InChI=1S/C23H22F2N6O3/c24-13-2-3-14(16(25)10-13)19-11-18(31-34-19)21(33)29-17-4-9-26-12-15(17)20(32)30-23(5-6-23)22-27-7-1-8-28-22/h1-3,7-8,10-11,15,17,26H,4-6,9,12H2,(H,29,33)(H,30,32)/t15-,17+/m1/s1.
What are the key properties of 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 175719275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).