6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

C29H37FN4O4 — CID 71038804

IUPAC6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CCC(N2CCN(C[C@@](C)(O)c3ccnc(CO)c3)C[C@H]2c2ccc(F)cc2)C(C(=O)N(C)C)=C1
InChIInChI=1S/C29H37FN4O4/c1-29(37,21-11-12-31-23(15-21)18-35)19-33-13-14-34(27(17-33)20-5-7-22(30)8-6-20)26-10-9-24(38-4)16-25(26)28(36)32(2)3/h5-9,11-12,15-16,26-27,35,37H,10,13-14,17-19H2,1-4H3/t26?,27-,29+/m0/s1
InChIKeyXXEYYZNUWUZYCW-HUYTWLNPSA-N
MW524.64 g/mol
LogP2.60
Rot. Bonds8

About 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 71038804) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
PubChem CID71038804
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC Name6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CCC(N2CCN(C[C@@](C)(O)c3ccnc(CO)c3)C[C@H]2c2ccc(F)cc2)C(C(=O)N(C)C)=C1
InChIInChI=1S/C29H37FN4O4/c1-29(37,21-11-12-31-23(15-21)18-35)19-33-13-14-34(27(17-33)20-5-7-22(30)8-6-20)26-10-9-24(38-4)16-25(26)28(36)32(2)3/h5-9,11-12,15-16,26-27,35,37H,10,13-14,17-19H2,1-4H3/t26?,27-,29+/m0/s1
InChIKeyXXEYYZNUWUZYCW-HUYTWLNPSA-N
XLogP2.60
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (CID 71038804) is 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is COC1=CCC(N2CCN(C[C@@](C)(O)c3ccnc(CO)c3)C[C@H]2c2ccc(F)cc2)C(C(=O)N(C)C)=C1.
What is the InChIKey of 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is XXEYYZNUWUZYCW-HUYTWLNPSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-29(37,21-11-12-31-23(15-21)18-35)19-33-13-14-34(27(17-33)20-5-7-22(30)8-6-20)26-10-9-24(38-4)16-25(26)28(36)32(2)3/h5-9,11-12,15-16,26-27,35,37H,10,13-14,17-19H2,1-4H3/t26?,27-,29+/m0/s1.
What are the key properties of 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-3-methoxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 71038804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).