1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C28H32FN3O3 — CID 118290784

IUPAC1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(OCC2(CN[C@@H]3C[C@H]3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1
InChIInChI=1S/C28H32FN3O3/c29-23-14-20(16-30)6-7-25(23)35-19-27(17-31-24-15-22(24)21-4-2-1-3-5-21)10-12-32(13-11-27)18-28(8-9-28)26(33)34/h1-7,14,22,24,31H,8-13,15,17-19H2,(H,33,34)/t22-,24+/m0/s1
InChIKeyHNQYHGLBDNEEMO-LADGPHEKSA-N
MW477.58 g/mol
LogP4.17
Rot. Bonds10

About 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 118290784) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID118290784
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(OCC2(CN[C@@H]3C[C@H]3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1
InChIInChI=1S/C28H32FN3O3/c29-23-14-20(16-30)6-7-25(23)35-19-27(17-31-24-15-22(24)21-4-2-1-3-5-21)10-12-32(13-11-27)18-28(8-9-28)26(33)34/h1-7,14,22,24,31H,8-13,15,17-19H2,(H,33,34)/t22-,24+/m0/s1
InChIKeyHNQYHGLBDNEEMO-LADGPHEKSA-N
XLogP4.17
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 118319871
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-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 139515811
3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302952
benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 144903301
tert-butyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290786
4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 118290843
4-methyl-1-[[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155265856
1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 160617512
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
CID 118290227
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
CID 107670340
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290148

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 118290784) is 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(OCC2(CN[C@@H]3C[C@H]3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1.
What is the InChIKey of 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HNQYHGLBDNEEMO-LADGPHEKSA-N. The full InChI is InChI=1S/C28H32FN3O3/c29-23-14-20(16-30)6-7-25(23)35-19-27(17-31-24-15-22(24)21-4-2-1-3-5-21)10-12-32(13-11-27)18-28(8-9-28)26(33)34/h1-7,14,22,24,31H,8-13,15,17-19H2,(H,33,34)/t22-,24+/m0/s1.
What are the key properties of 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118290784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).