(2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide

C26H33F2N3O2 — CID 10623721

IUPAC(2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C26H33F2N3O2/c27-25(28)12-9-22(16-25)26(33,21-7-2-1-3-8-21)24(32)30-23-10-13-31(14-11-23)18-20-6-4-5-19(15-20)17-29/h1-8,15,22-23,33H,9-14,16-18,29H2,(H,30,32)/t22-,26+/m1/s1
InChIKeyPQLJILRFRUEHRW-GJZUVCINSA-N
MW457.57 g/mol
LogP3.55
Rot. Bonds7

About (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide

(2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (PubChem CID 10623721) has the molecular formula C26H33F2N3O2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
PubChem CID10623721
Molecular FormulaC26H33F2N3O2
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name(2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C26H33F2N3O2/c27-25(28)12-9-22(16-25)26(33,21-7-2-1-3-8-21)24(32)30-23-10-13-31(14-11-23)18-20-6-4-5-19(15-20)17-29/h1-8,15,22-23,33H,9-14,16-18,29H2,(H,30,32)/t22-,26+/m1/s1
InChIKeyPQLJILRFRUEHRW-GJZUVCINSA-N
XLogP3.55
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (CID 10623721) is (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1.
What is the InChIKey of (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The InChIKey is PQLJILRFRUEHRW-GJZUVCINSA-N. The full InChI is InChI=1S/C26H33F2N3O2/c27-25(28)12-9-22(16-25)26(33,21-7-2-1-3-8-21)24(32)30-23-10-13-31(14-11-23)18-20-6-4-5-19(15-20)17-29/h1-8,15,22-23,33H,9-14,16-18,29H2,(H,30,32)/t22-,26+/m1/s1.
What are the key properties of (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
(2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide has a molecular weight of 457.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[[3-(aminomethyl)phenyl]methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 10623721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).