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

C34H40F3N3O3 — CID 141462953

IUPACmethyl 4-[[4-[(3-cyanophenyl)methyl]-4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2CCC(Cc3cccc(C#N)c3)(CN(F)C(=O)C(F)(F)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1
InChIInChI=1S/C34H40F3N3O3/c1-43-31(41)28-12-10-24(11-13-28)22-39-16-14-33(15-17-39,20-25-6-5-7-26(18-25)21-38)23-40(37)32(42)34(35,36)30-19-29(30)27-8-3-2-4-9-27/h2-9,18,24,28-30H,10-17,19-20,22-23H2,1H3/t24?,28?,29-,30-/m1/s1
InChIKeyOTCLCBBDEWWHEJ-WRABRFKWSA-N
MW595.71 g/mol
LogP6.31
Rot. Bonds10

About 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

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 (PubChem CID 141462953) has the molecular formula C34H40F3N3O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-cyanophenyl)methyl]-4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylate
PubChem CID141462953
Molecular FormulaC34H40F3N3O3
Molecular Weight595.71 g/mol
Exact Mass595.30
IUPAC Namemethyl 4-[[4-[(3-cyanophenyl)methyl]-4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2CCC(Cc3cccc(C#N)c3)(CN(F)C(=O)C(F)(F)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1
InChIInChI=1S/C34H40F3N3O3/c1-43-31(41)28-12-10-24(11-13-28)22-39-16-14-33(15-17-39,20-25-6-5-7-26(18-25)21-38)23-40(37)32(42)34(35,36)30-19-29(30)27-8-3-2-4-9-27/h2-9,18,24,28-30H,10-17,19-20,22-23H2,1H3/t24?,28?,29-,30-/m1/s1
InChIKeyOTCLCBBDEWWHEJ-WRABRFKWSA-N
XLogP6.31
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 118290843
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
N-[[4-[(3-cyanophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290175
3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
CID 160736107
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
CID 118290227
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118302876
tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 141462950
methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118290267
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
CID 140830913
methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate
CID 118299329
methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 141462951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CCC(CN2CCC(Cc3cccc(C#N)c3)(CN(F)C(=O)C(F)(F)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is OTCLCBBDEWWHEJ-WRABRFKWSA-N. The full InChI is InChI=1S/C34H40F3N3O3/c1-43-31(41)28-12-10-24(11-13-28)22-39-16-14-33(15-17-39,20-25-6-5-7-26(18-25)21-38)23-40(37)32(42)34(35,36)30-19-29(30)27-8-3-2-4-9-27/h2-9,18,24,28-30H,10-17,19-20,22-23H2,1H3/t24?,28?,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 595.71 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141462953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).