1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C28H34FNO3 — CID 160617512

IUPAC1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CC[C@@H]3CC3c3ccccc3)(COc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C28H34FNO3/c29-23-7-4-8-24(18-23)33-20-27(10-9-22-17-25(22)21-5-2-1-3-6-21)13-15-30(16-14-27)19-28(11-12-28)26(31)32/h1-8,18,22,25H,9-17,19-20H2,(H,31,32)/t22-,25?/m1/s1
InChIKeyRGGZIPPIIYVQIO-UFUCKMQHSA-N
MW451.58 g/mol
LogP5.74
Rot. Bonds10

About 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 160617512) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID160617512
Molecular FormulaC28H34FNO3
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CC[C@@H]3CC3c3ccccc3)(COc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C28H34FNO3/c29-23-7-4-8-24(18-23)33-20-27(10-9-22-17-25(22)21-5-2-1-3-6-21)13-15-30(16-14-27)19-28(11-12-28)26(31)32/h1-8,18,22,25H,9-17,19-20H2,(H,31,32)/t22-,25?/m1/s1
InChIKeyRGGZIPPIIYVQIO-UFUCKMQHSA-N
XLogP5.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[4-[2-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 148626798
3-[4-[(5-fluoropyrimidin-2-yl)oxymethyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
CID 161315209
1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144903339
1-benzyl-4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidine-4-carboxylic acid
CID 149380196
3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
CID 160736107
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 118290784
2-[1-[(3-fluorophenoxy)methyl]cyclopropyl]acetic acid
CID 65497401
1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 139515811
2-[1-[4-(methoxymethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]cyclobutyl]acetic acid
CID 153098360
benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 144903301
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
1-[(3-fluorophenoxy)methyl]cyclohexan-1-ol
CID 65213847

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 160617512) is 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CCC(CC[C@@H]3CC3c3ccccc3)(COc3cccc(F)c3)CC2)CC1.
What is the InChIKey of 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RGGZIPPIIYVQIO-UFUCKMQHSA-N. The full InChI is InChI=1S/C28H34FNO3/c29-23-7-4-8-24(18-23)33-20-27(10-9-22-17-25(22)21-5-2-1-3-6-21)13-15-30(16-14-27)19-28(11-12-28)26(31)32/h1-8,18,22,25H,9-17,19-20H2,(H,31,32)/t22-,25?/m1/s1.
What are the key properties of 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 451.58 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160617512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).