(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one

C29H32FNO3 — CID 57159253

IUPAC(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)cc(-c2cc(-c3ccc(F)cc3)c(CC[C@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)n2)c1
InChIInChI=1S/C29H32FNO3/c1-17(2)29-25(10-9-24-14-23(32)15-28(33)34-24)26(20-5-7-22(30)8-6-20)16-27(31-29)21-12-18(3)11-19(4)13-21/h5-8,11-13,16-17,23-24,32H,9-10,14-15H2,1-4H3/t23-,24+/m1/s1
InChIKeySKBQPQUSAHCPGK-RPWUZVMVSA-N
MW461.58 g/mol
LogP6.29
Rot. Bonds6

About (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 57159253) has the molecular formula C29H32FNO3 and a molecular weight of 461.58 g/mol. Its IUPAC name is (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one
PubChem CID57159253
Molecular FormulaC29H32FNO3
Molecular Weight461.58 g/mol
Exact Mass461.24
IUPAC Name(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)cc(-c2cc(-c3ccc(F)cc3)c(CC[C@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)n2)c1
InChIInChI=1S/C29H32FNO3/c1-17(2)29-25(10-9-24-14-23(32)15-28(33)34-24)26(20-5-7-22(30)8-6-20)16-27(31-29)21-12-18(3)11-19(4)13-21/h5-8,11-13,16-17,23-24,32H,9-10,14-15H2,1-4H3/t23-,24+/m1/s1
InChIKeySKBQPQUSAHCPGK-RPWUZVMVSA-N
XLogP6.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one (CID 57159253) is (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one is Cc1cc(C)cc(-c2cc(-c3ccc(F)cc3)c(CC[C@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)n2)c1.
What is the InChIKey of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is SKBQPQUSAHCPGK-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H32FNO3/c1-17(2)29-25(10-9-24-14-23(32)15-28(33)34-24)26(20-5-7-22(30)8-6-20)16-27(31-29)21-12-18(3)11-19(4)13-21/h5-8,11-13,16-17,23-24,32H,9-10,14-15H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 461.58 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 57159253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).