N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C28H29F2N5O4 — CID 164607328

About N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 164607328) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 164607328
• Molecular Formula: C28H29F2N5O4
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• SMILES: O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2cccc[n+]2[O-])CC1)c1cc(-c2ccc(F)cc2F)on1
• InChI: InChI=1S/C28H29F2N5O4/c29-18-6-7-19(21(30)13-18)24-14-23(33-39-24)27(37)31-22-8-12-34(15-17-4-5-17)16-20(22)26(36)32-28(9-10-28)25-3-1-2-11-35(25)38/h1-3,6-7,11,13-14,17,20,22H,4-5,8-10,12,15-16H2,(H,31,37)(H,32,36)/t20-,22-/m0/s1
• InChIKey: PDLDFTMKQGPJRZ-UNMCSNQZSA-N
• XLogP: 2.89
• TPSA: 114.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 164607328) is N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2cccc[n+]2[O-])CC1)c1cc(-c2ccc(F)cc2F)on1.

What is the InChIKey of N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

The InChIKey is PDLDFTMKQGPJRZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c29-18-6-7-19(21(30)13-18)24-14-23(33-39-24)27(37)31-22-8-12-34(15-17-4-5-17)16-20(22)26(36)32-28(9-10-28)25-3-1-2-11-35(25)38/h1-3,6-7,11,13-14,17,20,22H,4-5,8-10,12,15-16H2,(H,31,37)(H,32,36)/t20-,22-/m0/s1.

What are the key properties of N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-(cyclopropylmethyl)-3-[[1-(1-oxidopyridin-1-ium-2-yl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164607328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).