N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C33H39F2N3O3 — CID 69170375

IUPACN-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C33H39F2N3O3/c1-22(2)26-10-7-11-27(17-26)33(12-13-38(32(41)19-33)21-24-8-5-4-6-9-24)36-20-31(40)30(37-23(3)39)16-25-14-28(34)18-29(35)15-25/h4-11,14-15,17-18,22,30-31,36,40H,12-13,16,19-21H2,1-3H3,(H,37,39)
InChIKeyKVZSPAVKDKUSQX-UHFFFAOYSA-N
MW563.69 g/mol
LogP4.80
Rot. Bonds11

About N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 69170375) has the molecular formula C33H39F2N3O3 and a molecular weight of 563.69 g/mol. Its IUPAC name is N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID69170375
Molecular FormulaC33H39F2N3O3
Molecular Weight563.69 g/mol
Exact Mass563.30
IUPAC NameN-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C33H39F2N3O3/c1-22(2)26-10-7-11-27(17-26)33(12-13-38(32(41)19-33)21-24-8-5-4-6-9-24)36-20-31(40)30(37-23(3)39)16-25-14-28(34)18-29(35)15-25/h4-11,14-15,17-18,22,30-31,36,40H,12-13,16,19-21H2,1-3H3,(H,37,39)
InChIKeyKVZSPAVKDKUSQX-UHFFFAOYSA-N
XLogP4.80
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid
CID 68534479
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 10343106
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(furan-3-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68667805
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 69170375) is N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCN(Cc2ccccc2)C(=O)C1.
What is the InChIKey of N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KVZSPAVKDKUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O3/c1-22(2)26-10-7-11-27(17-26)33(12-13-38(32(41)19-33)21-24-8-5-4-6-9-24)36-20-31(40)30(37-23(3)39)16-25-14-28(34)18-29(35)15-25/h4-11,14-15,17-18,22,30-31,36,40H,12-13,16,19-21H2,1-3H3,(H,37,39).
What are the key properties of N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 563.69 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 69170375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).