(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one

C25H27N5O3 — CID 23996982

IUPAC(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCC(N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)CC1
InChIInChI=1S/C25H27N5O3/c1-17-22(27-30(26-17)21-11-7-4-8-12-21)24(31)28-15-13-20(14-16-28)29-18(2)23(33-25(29)32)19-9-5-3-6-10-19/h3-12,18,20,23H,13-16H2,1-2H3/t18-,23-/m1/s1
InChIKeyQOQDHRBXOBRQQN-WZONZLPQSA-N
MW445.52 g/mol
LogP3.76
Rot. Bonds4

About (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 23996982) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID23996982
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCC(N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)CC1
InChIInChI=1S/C25H27N5O3/c1-17-22(27-30(26-17)21-11-7-4-8-12-21)24(31)28-15-13-20(14-16-28)29-18(2)23(33-25(29)32)19-9-5-3-6-10-19/h3-12,18,20,23H,13-16H2,1-2H3/t18-,23-/m1/s1
InChIKeyQOQDHRBXOBRQQN-WZONZLPQSA-N
XLogP3.76
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one (CID 23996982) is (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one is Cc1nn(-c2ccccc2)nc1C(=O)N1CCC(N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)CC1.
What is the InChIKey of (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QOQDHRBXOBRQQN-WZONZLPQSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-22(27-30(26-17)21-11-7-4-8-12-21)24(31)28-15-13-20(14-16-28)29-18(2)23(33-25(29)32)19-9-5-3-6-10-19/h3-12,18,20,23H,13-16H2,1-2H3/t18-,23-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 445.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 23996982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).