[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid

C26H30FN3O2 — CID 156513820

IUPAC[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid
SMILESN#C[C@@](c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1NC(=O)O
InChIInChI=1S/C26H30FN3O2/c27-22-9-4-8-21(16-22)26(18-28,23-10-5-11-24(23)29-25(31)32)20-12-14-30(15-13-20)17-19-6-2-1-3-7-19/h1-4,6-9,16,20,23-24,29H,5,10-15,17H2,(H,31,32)/t23-,24-,26-/m0/s1
InChIKeyQORWJHSROIROJF-GNKBHMEESA-N
MW435.54 g/mol
LogP4.94
Rot. Bonds6

About [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid

[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid (PubChem CID 156513820) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid
PubChem CID156513820
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid
SMILESN#C[C@@](c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1NC(=O)O
InChIInChI=1S/C26H30FN3O2/c27-22-9-4-8-21(16-22)26(18-28,23-10-5-11-24(23)29-25(31)32)20-12-14-30(15-13-20)17-19-6-2-1-3-7-19/h1-4,6-9,16,20,23-24,29H,5,10-15,17H2,(H,31,32)/t23-,24-,26-/m0/s1
InChIKeyQORWJHSROIROJF-GNKBHMEESA-N
XLogP4.94
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R)-2-[cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamic acid
CID 156513770
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 146511547
(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile
CID 146168054
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513694
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513774
[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513745
methyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]-2-methylcyclopentyl]carbamate
CID 153315458
methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 146511740
N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide
CID 142446686
2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile
CID 166724536
[(1S,2R)-2-[2-amino-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 174987491
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 142446703

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid (CID 156513820) is [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid is N#C[C@@](c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1NC(=O)O.
What is the InChIKey of [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid?
The InChIKey is QORWJHSROIROJF-GNKBHMEESA-N. The full InChI is InChI=1S/C26H30FN3O2/c27-22-9-4-8-21(16-22)26(18-28,23-10-5-11-24(23)29-25(31)32)20-12-14-30(15-13-20)17-19-6-2-1-3-7-19/h1-4,6-9,16,20,23-24,29H,5,10-15,17H2,(H,31,32)/t23-,24-,26-/m0/s1.
What are the key properties of [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid?
[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid has a molecular weight of 435.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 156513820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).