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

C31H37FN4O — CID 11993730

IUPAC[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H37FN4O/c1-22-19-35(20-23(2)34-22)21-26-5-9-27(10-6-26)29-4-3-15-33-30(29)31(37)36-16-13-25(14-17-36)18-24-7-11-28(32)12-8-24/h3-12,15,22-23,25,34H,13-14,16-21H2,1-2H3/t22-,23+
InChIKeyRLWXMWFCYVZNBY-ZRZAMGCNSA-N
MW500.66 g/mol
LogP5.16
Rot. Bonds6

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

[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (PubChem CID 11993730) has the molecular formula C31H37FN4O and a molecular weight of 500.66 g/mol. Its IUPAC name is [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
PubChem CID11993730
Molecular FormulaC31H37FN4O
Molecular Weight500.66 g/mol
Exact Mass500.30
IUPAC Name[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H37FN4O/c1-22-19-35(20-23(2)34-22)21-26-5-9-27(10-6-26)29-4-3-15-33-30(29)31(37)36-16-13-25(14-17-36)18-24-7-11-28(32)12-8-24/h3-12,15,22-23,25,34H,13-14,16-21H2,1-2H3/t22-,23+
InChIKeyRLWXMWFCYVZNBY-ZRZAMGCNSA-N
XLogP5.16
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (CID 11993730) is [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is RLWXMWFCYVZNBY-ZRZAMGCNSA-N. The full InChI is InChI=1S/C31H37FN4O/c1-22-19-35(20-23(2)34-22)21-26-5-9-27(10-6-26)29-4-3-15-33-30(29)31(37)36-16-13-25(14-17-36)18-24-7-11-28(32)12-8-24/h3-12,15,22-23,25,34H,13-14,16-21H2,1-2H3/t22-,23+.
What are the key properties of [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 500.66 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11993730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).