2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid

C24H25N3O2 — CID 124952709

IUPAC2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H](Cc3ncccn3)C2)cc1
InChIInChI=1S/C24H25N3O2/c28-24(29)22-7-2-1-6-21(22)20-10-8-18(9-11-20)16-27-14-3-5-19(17-27)15-23-25-12-4-13-26-23/h1-2,4,6-13,19H,3,5,14-17H2,(H,28,29)/t19-/m0/s1
InChIKeyDQKZWLBNWBMEOT-IBGZPJMESA-N
MW387.48 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 124952709) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID124952709
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H](Cc3ncccn3)C2)cc1
InChIInChI=1S/C24H25N3O2/c28-24(29)22-7-2-1-6-21(22)20-10-8-18(9-11-20)16-27-14-3-5-19(17-27)15-23-25-12-4-13-26-23/h1-2,4,6-13,19H,3,5,14-17H2,(H,28,29)/t19-/m0/s1
InChIKeyDQKZWLBNWBMEOT-IBGZPJMESA-N
XLogP4.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 125007773
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097255
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
CID 124939761
2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 110097235
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
CID 125014660
4-phenyl-N-[[(3R)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 97282396
4-phenyl-N-[[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 72916739
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336198
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
CID 110097407
2-[4-[[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125019773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid (CID 124952709) is 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H](Cc3ncccn3)C2)cc1.
What is the InChIKey of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DQKZWLBNWBMEOT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O2/c28-24(29)22-7-2-1-6-21(22)20-10-8-18(9-11-20)16-27-14-3-5-19(17-27)15-23-25-12-4-13-26-23/h1-2,4,6-13,19H,3,5,14-17H2,(H,28,29)/t19-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 124952709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).