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

C25H31F2N3O2 — CID 10646906

IUPAC(2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1
InChIInChI=1S/C25H31F2N3O2/c26-24(27)13-10-20(16-24)25(32,19-4-2-1-3-5-19)23(31)29-22-11-14-30(15-12-22)17-18-6-8-21(28)9-7-18/h1-9,20,22,32H,10-17,28H2,(H,29,31)/t20-,25+/m1/s1
InChIKeyGLAINAZGDXQPHT-NLFFAJNJSA-N
MW443.54 g/mol
LogP3.67
Rot. Bonds6

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

(2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (PubChem CID 10646906) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
PubChem CID10646906
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1
InChIInChI=1S/C25H31F2N3O2/c26-24(27)13-10-20(16-24)25(32,19-4-2-1-3-5-19)23(31)29-22-11-14-30(15-12-22)17-18-6-8-21(28)9-7-18/h1-9,20,22,32H,10-17,28H2,(H,29,31)/t20-,25+/m1/s1
InChIKeyGLAINAZGDXQPHT-NLFFAJNJSA-N
XLogP3.67
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (CID 10646906) is (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1.
What is the InChIKey of (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The InChIKey is GLAINAZGDXQPHT-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c26-24(27)13-10-20(16-24)25(32,19-4-2-1-3-5-19)23(31)29-22-11-14-30(15-12-22)17-18-6-8-21(28)9-7-18/h1-9,20,22,32H,10-17,28H2,(H,29,31)/t20-,25+/m1/s1.
What are the key properties of (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
(2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide has a molecular weight of 443.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 10646906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).