[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate

C26H34FN3O2 — CID 174987491

IUPAC[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
SMILESNCC(c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1OC(N)=O
InChIInChI=1S/C26H34FN3O2/c27-22-9-4-8-21(16-22)26(18-28,23-10-5-11-24(23)32-25(29)31)20-12-14-30(15-13-20)17-19-6-2-1-3-7-19/h1-4,6-9,16,20,23-24H,5,10-15,17-18,28H2,(H2,29,31)/t23-,24-,26?/m0/s1
InChIKeyDXNMWSGWABVERO-OKHNBNEASA-N
MW439.58 g/mol
LogP4.20
Rot. Bonds7

About [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate

[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate (PubChem CID 174987491) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
PubChem CID174987491
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
SMILESNCC(c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1OC(N)=O
InChIInChI=1S/C26H34FN3O2/c27-22-9-4-8-21(16-22)26(18-28,23-10-5-11-24(23)32-25(29)31)20-12-14-30(15-13-20)17-19-6-2-1-3-7-19/h1-4,6-9,16,20,23-24H,5,10-15,17-18,28H2,(H2,29,31)/t23-,24-,26?/m0/s1
InChIKeyDXNMWSGWABVERO-OKHNBNEASA-N
XLogP4.20
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate
CID 160802210
[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 175146430
[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid
CID 156513820
methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate
CID 153315458
[(1S,2R)-2-[(1S)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethyl]cyclopentyl] propanoate
CID 158397063
(1-benzylpiperidin-4-yl)-diphenylmethanamine
CID 154244173
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
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
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenoxy)propanamide
CID 51113416
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
The IUPAC name of [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate (CID 174987491) is [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate.
What is the SMILES notation for [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
The canonical SMILES for [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate is NCC(c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1OC(N)=O.
What is the InChIKey of [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
The InChIKey is DXNMWSGWABVERO-OKHNBNEASA-N. The full InChI is InChI=1S/C26H34FN3O2/c27-22-9-4-8-21(16-22)26(18-28,23-10-5-11-24(23)32-25(29)31)20-12-14-30(15-13-20)17-19-6-2-1-3-7-19/h1-4,6-9,16,20,23-24H,5,10-15,17-18,28H2,(H2,29,31)/t23-,24-,26?/m0/s1.
What are the key properties of [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate has a molecular weight of 439.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate is sourced from PubChem (CID 174987491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).