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

C25H31F2N3O2 — CID 10670917

IUPAC(2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C25H31F2N3O2/c26-24(27)12-9-20(16-24)25(32,19-6-2-1-3-7-19)23(31)29-22-10-13-30(14-11-22)17-18-5-4-8-21(28)15-18/h1-8,15,20,22,32H,9-14,16-17,28H2,(H,29,31)/t20-,25+/m1/s1
InChIKeyYRRVEDQQANFYHX-NLFFAJNJSA-N
MW443.54 g/mol
LogP3.67
Rot. Bonds6

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

(2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (PubChem CID 10670917) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
PubChem CID10670917
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C25H31F2N3O2/c26-24(27)12-9-20(16-24)25(32,19-6-2-1-3-7-19)23(31)29-22-10-13-30(14-11-22)17-18-5-4-8-21(28)15-18/h1-8,15,20,22,32H,9-14,16-17,28H2,(H,29,31)/t20-,25+/m1/s1
InChIKeyYRRVEDQQANFYHX-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-{3-[1-(3-{[hydroxy(diphenyl)acetyl]amino}propyl)-4-piperidinyl]-4-methylphenyl}-2-methylpropanamide
CID 10324628
2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(3-methyl-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 10503358
2-(3,3-Difluoro-cyclopentyl)-N-[1-(3-fluoro-benzyl)-piperidin-4-yl]-2-hydroxy-2-phenyl-acetamide
CID 10551354
2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(4-methyl-pent-3-enyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 10622033
N-[1-(4-Amino-benzyl)-piperidin-4-yl]-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10646906
N-[1-(4-Amino-3-fluoro-benzyl)-piperidin-4-yl]-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10647703
N-(1-Cycloheptylmethyl-piperidin-4-yl)-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10671167
N-(1-Cyclohexylmethyl-piperidin-4-yl)-2-cyclopentyl-2-hydroxy-2-phenyl-acetamide
CID 10739662
N-(1-Benzyl-piperidin-4-yl)-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10812455
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-piperidin-4-yl-acetamide
CID 10830843
(R)-N-[1-(4-Methyl-3-pentenyl)-4-piperidinyl]-2-[(S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
CID 11796409
(R)-1-(4-Amino-piperidin-1-yl)-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-ethanone
CID 15888010

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (CID 10670917) is (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1.
What is the InChIKey of (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The InChIKey is YRRVEDQQANFYHX-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c26-24(27)12-9-20(16-24)25(32,19-6-2-1-3-7-19)23(31)29-22-10-13-30(14-11-22)17-18-5-4-8-21(28)15-18/h1-8,15,20,22,32H,9-14,16-17,28H2,(H,29,31)/t20-,25+/m1/s1.
What are the key properties of (2R)-N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
(2R)-N-[1-[(3-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-[(3-aminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 10670917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).