N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

C27H35F2N3O3 — CID 58840915

IUPACN-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H35F2N3O3/c1-17(2)26(34)31-21-7-5-18(3)22(16-21)19-9-13-32(14-10-19)12-4-11-30-27(35)25(33)20-6-8-23(28)24(29)15-20/h5-8,15-17,19,25,33H,4,9-14H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyLDSBFYSFZVPNBT-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.29
Rot. Bonds9

About N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide (PubChem CID 58840915) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
PubChem CID58840915
Molecular FormulaC27H35F2N3O3
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC NameN-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H35F2N3O3/c1-17(2)26(34)31-21-7-5-18(3)22(16-21)19-9-13-32(14-10-19)12-4-11-30-27(35)25(33)20-6-8-23(28)24(29)15-20/h5-8,15-17,19,25,33H,4,9-14H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyLDSBFYSFZVPNBT-UHFFFAOYSA-N
XLogP4.29
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide
CID 10435235
N-{3-[1-(3-{[hydroxy(diphenyl)acetyl]amino}propyl)-4-piperidinyl]-4-methylphenyl}-2-methylpropanamide
CID 10324628
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-(3-Amino-benzyl)-piperidin-4-yl]-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10670917
(R)-N-(3-Aminomethyl-phenyl)-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 44308818
(R)-N-(4-Aminomethyl-phenyl)-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 44309107
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-N-(2,3-dihydro-1H-isoindol-5-yl)-2-hydroxy-2-phenyl-acetamide
CID 44309108
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(2-oxopiperidin-1-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862292
(3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70686720
LY-411575 (isomer 3)
CID 78357871
US9789100, Example 17
CID 139208336

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide (CID 58840915) is N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The InChIKey is LDSBFYSFZVPNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-17(2)26(34)31-21-7-5-18(3)22(16-21)19-9-13-32(14-10-19)12-4-11-30-27(35)25(33)20-6-8-23(28)24(29)15-20/h5-8,15-17,19,25,33H,4,9-14H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide has a molecular weight of 487.59 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[[2-(3,4-difluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 58840915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).