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

C32H35FN2O5 — CID 16725735

IUPAC2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(C(CC(C)C)C(N)=O)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H35FN2O5/c1-18(2)13-28(32(34)40)35-16-25(30(38)20-7-4-9-22(36)14-20)29(24-11-6-12-27(33)19(24)3)26(17-35)31(39)21-8-5-10-23(37)15-21/h4-12,14-15,18,25-26,28-29,36-37H,13,16-17H2,1-3H3,(H2,34,40)
InChIKeyRBVXIKLAGFXOAA-UHFFFAOYSA-N
MW546.64 g/mol
LogP4.84
Rot. Bonds9

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

2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide (PubChem CID 16725735) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide
PubChem CID16725735
Molecular FormulaC32H35FN2O5
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(C(CC(C)C)C(N)=O)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H35FN2O5/c1-18(2)13-28(32(34)40)35-16-25(30(38)20-7-4-9-22(36)14-20)29(24-11-6-12-27(33)19(24)3)26(17-35)31(39)21-8-5-10-23(37)15-21/h4-12,14-15,18,25-26,28-29,36-37H,13,16-17H2,1-3H3,(H2,34,40)
InChIKeyRBVXIKLAGFXOAA-UHFFFAOYSA-N
XLogP4.84
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide?
The IUPAC name of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide (CID 16725735) is 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide.
What is the SMILES notation for 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide?
The canonical SMILES for 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(C(CC(C)C)C(N)=O)CC1C(=O)c1cccc(O)c1.
What is the InChIKey of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide?
The InChIKey is RBVXIKLAGFXOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-18(2)13-28(32(34)40)35-16-25(30(38)20-7-4-9-22(36)14-20)29(24-11-6-12-27(33)19(24)3)26(17-35)31(39)21-8-5-10-23(37)15-21/h4-12,14-15,18,25-26,28-29,36-37H,13,16-17H2,1-3H3,(H2,34,40).
What are the key properties of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide?
2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide has a molecular weight of 546.64 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide is sourced from PubChem (CID 16725735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).