N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide

C25H32F2N4O2 — CID 174397651

IUPACN-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNc1cc(N)cc(CN2CCC(NC(=O)C(O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C25H32F2N4O2/c26-24(27)9-6-19(15-24)25(33,18-4-2-1-3-5-18)23(32)30-22-7-10-31(11-8-22)16-17-12-20(28)14-21(29)13-17/h1-5,12-14,19,22,33H,6-11,15-16,28-29H2,(H,30,32)/t19-,25?/m1/s1
InChIKeyRAECMQBWGMLWIA-OEPVSBQMSA-N
MW458.55 g/mol
LogP3.25
Rot. Bonds6

About N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide

N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (PubChem CID 174397651) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
PubChem CID174397651
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC NameN-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
SMILESNc1cc(N)cc(CN2CCC(NC(=O)C(O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C25H32F2N4O2/c26-24(27)9-6-19(15-24)25(33,18-4-2-1-3-5-18)23(32)30-22-7-10-31(11-8-22)16-17-12-20(28)14-21(29)13-17/h1-5,12-14,19,22,33H,6-11,15-16,28-29H2,(H,30,32)/t19-,25?/m1/s1
InChIKeyRAECMQBWGMLWIA-OEPVSBQMSA-N
XLogP3.25
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(1-benzylpiperidin-4-yl)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 102016686
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylacetamide
CID 10646948
(2R)-N-[1-[(4-amino-3-methoxyphenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
CID 54111593
(2R)-N-[1-[(6-amino-4-chloro-2-pyridinyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
CID 54314105
(2R)-N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclohexyl)-2-hydroxy-2-phenylacetamide
CID 54093625
N-[1-[(4-amino-3-fluorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide;N-[1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide;N-[1-(6-amino-4-methyl-2-pyridinyl)piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide;2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylacetamide;(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenylacetamide;2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-phenylacetamide
CID 173297610
(2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 10326009
2-cyclopentyl-2-hydroxy-N-[1-[[4-(hydroxymethyl)-2-pyridinyl]methyl]piperidin-4-yl]-2-phenylacetamide
CID 23289921
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
N-[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 18922005
2-cyclopentyl-N-[1-(cyclopentylmethyl)piperidin-4-yl]-2-hydroxy-2-phenylacetamide
CID 10810094
(2R)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 10089233

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide (CID 174397651) is N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is Nc1cc(N)cc(CN2CCC(NC(=O)C(O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1.
What is the InChIKey of N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
The InChIKey is RAECMQBWGMLWIA-OEPVSBQMSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c26-24(27)9-6-19(15-24)25(33,18-4-2-1-3-5-18)23(32)30-22-7-10-31(11-8-22)16-17-12-20(28)14-21(29)13-17/h1-5,12-14,19,22,33H,6-11,15-16,28-29H2,(H,30,32)/t19-,25?/m1/s1.
What are the key properties of N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide?
N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide has a molecular weight of 458.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 174397651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).