2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid

C24H29FN2O2 — CID 118302886

IUPAC2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN2O2/c25-20-8-6-18(7-9-20)15-24(10-12-27(13-11-24)16-23(28)29)17-26-22-14-21(22)19-4-2-1-3-5-19/h1-9,21-22,26H,10-17H2,(H,28,29)/t21?,22-/m1/s1
InChIKeyYHNDAWWPLKHHJQ-FOIFJWKZSA-N
MW396.51 g/mol
LogP3.68
Rot. Bonds8

About 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid

2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 118302886) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid
PubChem CID118302886
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN2O2/c25-20-8-6-18(7-9-20)15-24(10-12-27(13-11-24)16-23(28)29)17-26-22-14-21(22)19-4-2-1-3-5-19/h1-9,21-22,26H,10-17H2,(H,28,29)/t21?,22-/m1/s1
InChIKeyYHNDAWWPLKHHJQ-FOIFJWKZSA-N
XLogP3.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US10300051, Example 12
CID 118290222
US9994546, Example 53
CID 118297854
US9670210, Example 31 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302786
US9670210, Example 32 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302792
US10300051, Example 11
CID 118302885
US10300051, Example 19
CID 118302887
US10300051, Example 8
CID 118302891
US10300051, Example 17
CID 118302892
US10300051, Example 20
CID 118302893
US10300051, Example 42
CID 118302897
US10300051, Example 18
CID 118302925
US10300051, Example 16
CID 118302927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid (CID 118302886) is 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is YHNDAWWPLKHHJQ-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-20-8-6-18(7-9-20)15-24(10-12-27(13-11-24)16-23(28)29)17-26-22-14-21(22)19-4-2-1-3-5-19/h1-9,21-22,26H,10-17H2,(H,28,29)/t21?,22-/m1/s1.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid?
2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 396.51 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 118302886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).