N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide

C28H30F2N2O3 — CID 21086275

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3cccc(CO)c3)c2)CC1
InChIInChI=1S/C28H30F2N2O3/c1-18(34)32-26(13-20-11-24(29)15-25(30)12-20)27(35)16-31-28(8-9-28)23-7-3-6-22(14-23)21-5-2-4-19(10-21)17-33/h2-7,10-12,14-15,26-27,31,33,35H,8-9,13,16-17H2,1H3,(H,32,34)
InChIKeyMXSDHKLNRUWYOQ-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.81
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide (PubChem CID 21086275) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide
PubChem CID21086275
Molecular FormulaC28H30F2N2O3
Molecular Weight480.56 g/mol
Exact Mass480.22
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3cccc(CO)c3)c2)CC1
InChIInChI=1S/C28H30F2N2O3/c1-18(34)32-26(13-20-11-24(29)15-25(30)12-20)27(35)16-31-28(8-9-28)23-7-3-6-22(14-23)21-5-2-4-19(10-21)17-33/h2-7,10-12,14-15,26-27,31,33,35H,8-9,13,16-17H2,1H3,(H,32,34)
InChIKeyMXSDHKLNRUWYOQ-UHFFFAOYSA-N
XLogP3.81
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1s,2r)-3-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorobenzyl)-2-Hydroxypropyl]acetamide
CID 11754571
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-isobutylphenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10005029
N-((2S,3R)-4-(4-(3-tert-butylphenyl)tetrahydro-2H-pyran-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 10005121
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(3-ethylphenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 10366180
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)-4-(1-(3-tert-butylphenyl)-4-oxocyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486952
trans-N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-hydroxycyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486960
trans-N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45487004
N-((2S,3R)-4-(1-(3-(1,1-difluoro-2-methylpropan-2-yl)phenyl)cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49831178
N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862037
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-tert-pentylphenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862038
N-((2S,3R)-4-(1-(3-(2-cyanopropan-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862076

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide (CID 21086275) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3cccc(CO)c3)c2)CC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
The InChIKey is MXSDHKLNRUWYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-18(34)32-26(13-20-11-24(29)15-25(30)12-20)27(35)16-31-28(8-9-28)23-7-3-6-22(14-23)21-5-2-4-19(10-21)17-33/h2-7,10-12,14-15,26-27,31,33,35H,8-9,13,16-17H2,1H3,(H,32,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide has a molecular weight of 480.56 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 21086275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).