4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C31H39N3O2 — CID 118290843

IUPAC4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(CC2(CN[C@@H]3C[C@H]3c3ccccc3)CCN(CC3CCC(C(=O)O)CC3)CC2)c1
InChIInChI=1S/C31H39N3O2/c32-20-25-6-4-5-24(17-25)19-31(22-33-29-18-28(29)26-7-2-1-3-8-26)13-15-34(16-14-31)21-23-9-11-27(12-10-23)30(35)36/h1-8,17,23,27-29,33H,9-16,18-19,21-22H2,(H,35,36)/t23?,27?,28-,29+/m0/s1
InChIKeyILALEZIHHMSBLX-WADWYGEVSA-N
MW485.67 g/mol
LogP5.22
Rot. Bonds9

About 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid

4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118290843) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID118290843
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(CC2(CN[C@@H]3C[C@H]3c3ccccc3)CCN(CC3CCC(C(=O)O)CC3)CC2)c1
InChIInChI=1S/C31H39N3O2/c32-20-25-6-4-5-24(17-25)19-31(22-33-29-18-28(29)26-7-2-1-3-8-26)13-15-34(16-14-31)21-23-9-11-27(12-10-23)30(35)36/h1-8,17,23,27-29,33H,9-16,18-19,21-22H2,(H,35,36)/t23?,27?,28-,29+/m0/s1
InChIKeyILALEZIHHMSBLX-WADWYGEVSA-N
XLogP5.22
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
CID 118290227
methyl 4-[[4-[(3-cyanophenyl)methyl]-4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 141462953
1-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155266125
3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
CID 160736107
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302951
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 123973392
1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 118319871
3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile
CID 139515826
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 118290784
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290148
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 144903187

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 118290843) is 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid is N#Cc1cccc(CC2(CN[C@@H]3C[C@H]3c3ccccc3)CCN(CC3CCC(C(=O)O)CC3)CC2)c1.
What is the InChIKey of 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ILALEZIHHMSBLX-WADWYGEVSA-N. The full InChI is InChI=1S/C31H39N3O2/c32-20-25-6-4-5-24(17-25)19-31(22-33-29-18-28(29)26-7-2-1-3-8-26)13-15-34(16-14-31)21-23-9-11-27(12-10-23)30(35)36/h1-8,17,23,27-29,33H,9-16,18-19,21-22H2,(H,35,36)/t23?,27?,28-,29+/m0/s1.
What are the key properties of 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 485.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118290843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).