(2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one

C27H29F3N4O4 — CID 58431577

IUPAC(2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H29F3N4O4/c1-26(2,3)23(36)25(37)34-13-11-33(12-14-34)20-10-9-17(16-31-20)15-19(35)21-22(27(28,29)30)32-24(38-21)18-7-5-4-6-8-18/h4-10,16,23,36H,11-15H2,1-3H3/t23-/m0/s1
InChIKeyKLDNRWOUDHYIKP-QHCPKHFHSA-N
MW530.55 g/mol
LogP4.24
Rot. Bonds6

About (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one

(2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 58431577) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID58431577
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name(2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H29F3N4O4/c1-26(2,3)23(36)25(37)34-13-11-33(12-14-34)20-10-9-17(16-31-20)15-19(35)21-22(27(28,29)30)32-24(38-21)18-7-5-4-6-8-18/h4-10,16,23,36H,11-15H2,1-3H3/t23-/m0/s1
InChIKeyKLDNRWOUDHYIKP-QHCPKHFHSA-N
XLogP4.24
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 58431577) is (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one is CC(C)(C)[C@@H](O)C(=O)N1CCN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is KLDNRWOUDHYIKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-26(2,3)23(36)25(37)34-13-11-33(12-14-34)20-10-9-17(16-31-20)15-19(35)21-22(27(28,29)30)32-24(38-21)18-7-5-4-6-8-18/h4-10,16,23,36H,11-15H2,1-3H3/t23-/m0/s1.
What are the key properties of (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one?
(2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 530.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3,3-dimethyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 58431577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).