2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide

C30H31FN2O5 — CID 68879706

IUPAC2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2ccccc2O)CN(CC(=O)N(C)C)C[C@@H]1C(=O)c1ccccc1O
InChIInChI=1S/C30H31FN2O5/c1-18-19(11-8-12-24(18)31)28-22(29(37)20-9-4-6-13-25(20)34)15-33(17-27(36)32(2)3)16-23(28)30(38)21-10-5-7-14-26(21)35/h4-14,22-23,28,34-35H,15-17H2,1-3H3/t22-,23-/m0/s1
InChIKeyJJKXPQCXUYOVPI-GOTSBHOMSA-N
MW518.59 g/mol
LogP4.03
Rot. Bonds7

About 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide

2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 68879706) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID68879706
Molecular FormulaC30H31FN2O5
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Name2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2ccccc2O)CN(CC(=O)N(C)C)C[C@@H]1C(=O)c1ccccc1O
InChIInChI=1S/C30H31FN2O5/c1-18-19(11-8-12-24(18)31)28-22(29(37)20-9-4-6-13-25(20)34)15-33(17-27(36)32(2)3)16-23(28)30(38)21-10-5-7-14-26(21)35/h4-14,22-23,28,34-35H,15-17H2,1-3H3/t22-,23-/m0/s1
InChIKeyJJKXPQCXUYOVPI-GOTSBHOMSA-N
XLogP4.03
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide (CID 68879706) is 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide is Cc1c(F)cccc1C1[C@@H](C(=O)c2ccccc2O)CN(CC(=O)N(C)C)C[C@@H]1C(=O)c1ccccc1O.
What is the InChIKey of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is JJKXPQCXUYOVPI-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-18-19(11-8-12-24(18)31)28-22(29(37)20-9-4-6-13-25(20)34)15-33(17-27(36)32(2)3)16-23(28)30(38)21-10-5-7-14-26(21)35/h4-14,22-23,28,34-35H,15-17H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 518.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(2-hydroxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 68879706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).