[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone

C30H36FN5O — CID 44570567

IUPAC[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)nc2)C[C@H](C)N1
InChIInChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-7-12-29(32-17-23)27-5-3-4-6-28(27)30(37)36-15-13-26(14-16-36)34-25-10-8-24(31)9-11-25/h3-12,17,21-22,26,33-34H,13-16,18-20H2,1-2H3/t21-,22+
InChIKeyCEXBQWBYMNLJFT-SZPZYZBQSA-N
MW501.65 g/mol
LogP4.79
Rot. Bonds6

About [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone

[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone (PubChem CID 44570567) has the molecular formula C30H36FN5O and a molecular weight of 501.65 g/mol. Its IUPAC name is [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
PubChem CID44570567
Molecular FormulaC30H36FN5O
Molecular Weight501.65 g/mol
Exact Mass501.29
IUPAC Name[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)nc2)C[C@H](C)N1
InChIInChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-7-12-29(32-17-23)27-5-3-4-6-28(27)30(37)36-15-13-26(14-16-36)34-25-10-8-24(31)9-11-25/h3-12,17,21-22,26,33-34H,13-16,18-20H2,1-2H3/t21-,22+
InChIKeyCEXBQWBYMNLJFT-SZPZYZBQSA-N
XLogP4.79
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
The IUPAC name of [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone (CID 44570567) is [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
The canonical SMILES for [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone is C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)nc2)C[C@H](C)N1.
What is the InChIKey of [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
The InChIKey is CEXBQWBYMNLJFT-SZPZYZBQSA-N. The full InChI is InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-7-12-29(32-17-23)27-5-3-4-6-28(27)30(37)36-15-13-26(14-16-36)34-25-10-8-24(31)9-11-25/h3-12,17,21-22,26,33-34H,13-16,18-20H2,1-2H3/t21-,22+.
What are the key properties of [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone?
[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone has a molecular weight of 501.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 44570567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).