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

C31H33FN2O5 — CID 68882687

IUPACN-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@@H](C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C31H33FN2O5/c1-19-25(11-6-12-28(19)32)29-26(30(38)21-7-4-9-23(36)15-21)17-34(14-13-33(3)20(2)35)18-27(29)31(39)22-8-5-10-24(37)16-22/h4-12,15-16,26-27,29,36-37H,13-14,17-18H2,1-3H3/t26-,27-/m0/s1
InChIKeyDOJGUBCBFNNTLY-SVBPBHIXSA-N
MW532.61 g/mol
LogP4.42
Rot. Bonds8

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

N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide (PubChem CID 68882687) has the molecular formula C31H33FN2O5 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
PubChem CID68882687
Molecular FormulaC31H33FN2O5
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC NameN-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@@H](C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C31H33FN2O5/c1-19-25(11-6-12-28(19)32)29-26(30(38)21-7-4-9-23(36)15-21)17-34(14-13-33(3)20(2)35)18-27(29)31(39)22-8-5-10-24(37)16-22/h4-12,15-16,26-27,29,36-37H,13-14,17-18H2,1-3H3/t26-,27-/m0/s1
InChIKeyDOJGUBCBFNNTLY-SVBPBHIXSA-N
XLogP4.42
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide (CID 68882687) is N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CCN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@@H](C(=O)c2cccc(O)c2)C1.
What is the InChIKey of N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide?
The InChIKey is DOJGUBCBFNNTLY-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H33FN2O5/c1-19-25(11-6-12-28(19)32)29-26(30(38)21-7-4-9-23(36)15-21)17-34(14-13-33(3)20(2)35)18-27(29)31(39)22-8-5-10-24(37)16-22/h4-12,15-16,26-27,29,36-37H,13-14,17-18H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide?
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide has a molecular weight of 532.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 68882687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).