(4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide

C26H29F3N4O4 — CID 10229675

IUPAC(4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)OC[C@@H]3c3cc(F)c(F)c(F)c3)CC2)c1
InChIInChI=1S/C26H29F3N4O4/c1-16(34)31-20-5-2-4-18(12-20)17-6-10-32(11-7-17)9-3-8-30-25(35)33-23(15-37-26(33)36)19-13-21(27)24(29)22(28)14-19/h2,4-5,12-14,17,23H,3,6-11,15H2,1H3,(H,30,35)(H,31,34)/t23-/m1/s1
InChIKeyPFPCRHRMKUUTCH-HSZRJFAPSA-N
MW518.54 g/mol
LogP4.53
Rot. Bonds7

About (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide

(4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide (PubChem CID 10229675) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide
PubChem CID10229675
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name(4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)OC[C@@H]3c3cc(F)c(F)c(F)c3)CC2)c1
InChIInChI=1S/C26H29F3N4O4/c1-16(34)31-20-5-2-4-18(12-20)17-6-10-32(11-7-17)9-3-8-30-25(35)33-23(15-37-26(33)36)19-13-21(27)24(29)22(28)14-19/h2,4-5,12-14,17,23H,3,6-11,15H2,1H3,(H,30,35)(H,31,34)/t23-/m1/s1
InChIKeyPFPCRHRMKUUTCH-HSZRJFAPSA-N
XLogP4.53
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide (CID 10229675) is (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide is CC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)OC[C@@H]3c3cc(F)c(F)c(F)c3)CC2)c1.
What is the InChIKey of (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
The InChIKey is PFPCRHRMKUUTCH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-16(34)31-20-5-2-4-18(12-20)17-6-10-32(11-7-17)9-3-8-30-25(35)33-23(15-37-26(33)36)19-13-21(27)24(29)22(28)14-19/h2,4-5,12-14,17,23H,3,6-11,15H2,1H3,(H,30,35)(H,31,34)/t23-/m1/s1.
What are the key properties of (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
(4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 10229675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).