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

C25H30F3N3O2 — CID 10647703

IUPAC(2R)-N-[1-[(4-amino-3-fluorophenyl)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)cc1F
InChIInChI=1S/C25H30F3N3O2/c26-21-14-17(6-7-22(21)29)16-31-12-9-20(10-13-31)30-23(32)25(33,18-4-2-1-3-5-18)19-8-11-24(27,28)15-19/h1-7,14,19-20,33H,8-13,15-16,29H2,(H,30,32)/t19-,25+/m1/s1
InChIKeyMGYXHBLZZIWHEY-CLOONOSVSA-N
MW461.53 g/mol
LogP3.81
Rot. Bonds6

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

(2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (PubChem CID 10647703) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
PubChem CID10647703
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name(2R)-N-[1-[(4-amino-3-fluorophenyl)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)cc1F
InChIInChI=1S/C25H30F3N3O2/c26-21-14-17(6-7-22(21)29)16-31-12-9-20(10-13-31)30-23(32)25(33,18-4-2-1-3-5-18)19-8-11-24(27,28)15-19/h1-7,14,19-20,33H,8-13,15-16,29H2,(H,30,32)/t19-,25+/m1/s1
InChIKeyMGYXHBLZZIWHEY-CLOONOSVSA-N
XLogP3.81
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (CID 10647703) is (2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[1-[(4-amino-3-fluorophenyl)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)cc1F.
What is the InChIKey of (2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The InChIKey is MGYXHBLZZIWHEY-CLOONOSVSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c26-21-14-17(6-7-22(21)29)16-31-12-9-20(10-13-31)30-23(32)25(33,18-4-2-1-3-5-18)19-8-11-24(27,28)15-19/h1-7,14,19-20,33H,8-13,15-16,29H2,(H,30,32)/t19-,25+/m1/s1.
What are the key properties of (2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
(2R)-N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide has a molecular weight of 461.53 g/mol, XLogP of 3.81, 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-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 10647703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).