methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate

C28H34FN3O2 — CID 153315458

IUPACmethyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@]1(C)[C@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H34FN3O2/c1-27(15-7-12-25(27)31-26(33)34-2)28(20-30,23-10-6-11-24(29)18-23)22-13-16-32(17-14-22)19-21-8-4-3-5-9-21/h3-6,8-11,18,22,25H,7,12-17,19H2,1-2H3,(H,31,33)/t25-,27-,28-/m0/s1
InChIKeyVCWORKWTOHASSN-MYKRZTLLSA-N
MW463.60 g/mol
LogP5.41
Rot. Bonds6

About methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate (PubChem CID 153315458) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate
PubChem CID153315458
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Namemethyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@]1(C)[C@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H34FN3O2/c1-27(15-7-12-25(27)31-26(33)34-2)28(20-30,23-10-6-11-24(29)18-23)22-13-16-32(17-14-22)19-21-8-4-3-5-9-21/h3-6,8-11,18,22,25H,7,12-17,19H2,1-2H3,(H,31,33)/t25-,27-,28-/m0/s1
InChIKeyVCWORKWTOHASSN-MYKRZTLLSA-N
XLogP5.41
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate with MolForge

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Related Compounds

[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid
CID 156513820
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 146511547
[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 174987491
methyl N-[2-[cyano-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 145397343
(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile
CID 146168054
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668
methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 146511740
methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate
CID 166842815
N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenoxy)propanamide
CID 51113416
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate (CID 153315458) is methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@]1(C)[C@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate?
The InChIKey is VCWORKWTOHASSN-MYKRZTLLSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-27(15-7-12-25(27)31-26(33)34-2)28(20-30,23-10-6-11-24(29)18-23)22-13-16-32(17-14-22)19-21-8-4-3-5-9-21/h3-6,8-11,18,22,25H,7,12-17,19H2,1-2H3,(H,31,33)/t25-,27-,28-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate has a molecular weight of 463.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate is sourced from PubChem (CID 153315458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).