N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

C29H41F2N3O2 — CID 11504282

IUPACN-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1N1CCCCC1
InChIInChI=1S/C29H41F2N3O2/c1-20(35)33-26(15-22-13-24(30)16-25(31)14-22)28(36)19-32-18-23-12-21(17-29(2,3)4)8-9-27(23)34-10-6-5-7-11-34/h8-9,12-14,16,26,28,32,36H,5-7,10-11,15,17-19H2,1-4H3,(H,33,35)
InChIKeyMVJKNYIMKSMECP-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.74
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 11504282) has the molecular formula C29H41F2N3O2 and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
PubChem CID11504282
Molecular FormulaC29H41F2N3O2
Molecular Weight501.66 g/mol
Exact Mass501.32
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1N1CCCCC1
InChIInChI=1S/C29H41F2N3O2/c1-20(35)33-26(15-22-13-24(30)16-25(31)14-22)28(36)19-32-18-23-12-21(17-29(2,3)4)8-9-27(23)34-10-6-5-7-11-34/h8-9,12-14,16,26,28,32,36H,5-7,10-11,15,17-19H2,1-4H3,(H,33,35)
InChIKeyMVJKNYIMKSMECP-UHFFFAOYSA-N
XLogP4.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-((2S,3R)-4-(4-(3-tert-butylphenyl)piperidin-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486942
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(3-(dimethylamino)phenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 49862039
N-((2S,3R)-4-(1-(3-amino-5-tert-butylphenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52946836
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 60043779
N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486934
N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486954
N-((2S,3R)-4-((3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486961
N-((2S,3R)-4-(1-acetyl-3-(3-tert-butylphenyl)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486988
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(2-oxopyrrolidin-1-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862204
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(2-oxopiperidin-1-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862292
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(3-oxomorpholino)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862293
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(2-oxotetrahydropyrimidin-1(2H)-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862343

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (CID 11504282) is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1N1CCCCC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is MVJKNYIMKSMECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2N3O2/c1-20(35)33-26(15-22-13-24(30)16-25(31)14-22)28(36)19-32-18-23-12-21(17-29(2,3)4)8-9-27(23)34-10-6-5-7-11-34/h8-9,12-14,16,26,28,32,36H,5-7,10-11,15,17-19H2,1-4H3,(H,33,35).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 501.66 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-piperidin-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11504282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).