N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide

C29H38F2N2O4 — CID 11409740

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C29H38F2N2O4/c1-19(2)22-5-4-6-23(16-22)28(7-9-29(10-8-28)36-11-12-37-29)32-18-27(35)26(33-20(3)34)15-21-13-24(30)17-25(31)14-21/h4-6,13-14,16-17,19,26-27,32,35H,7-12,15,18H2,1-3H3,(H,33,34)
InChIKeyGJVDFCBZXPRLLN-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.30
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide (PubChem CID 11409740) has the molecular formula C29H38F2N2O4 and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide
PubChem CID11409740
Molecular FormulaC29H38F2N2O4
Molecular Weight516.63 g/mol
Exact Mass516.28
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C29H38F2N2O4/c1-19(2)22-5-4-6-23(16-22)28(7-9-29(10-8-28)36-11-12-37-29)32-18-27(35)26(33-20(3)34)15-21-13-24(30)17-25(31)14-21/h4-6,13-14,16-17,19,26-27,32,35H,7-12,15,18H2,1-3H3,(H,33,34)
InChIKeyGJVDFCBZXPRLLN-UHFFFAOYSA-N
XLogP4.30
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide with MolForge

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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
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-((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-cyclopentylphenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862202
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(prop-1-en-2-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862831
N-((2S,3R)-4-(1-(3-tert-butyl-5-methylphenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52944038

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide (CID 11409740) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCC2(CC1)OCCO2.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide?
The InChIKey is GJVDFCBZXPRLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N2O4/c1-19(2)22-5-4-6-23(16-22)28(7-9-29(10-8-28)36-11-12-37-29)32-18-27(35)26(33-20(3)34)15-21-13-24(30)17-25(31)14-21/h4-6,13-14,16-17,19,26-27,32,35H,7-12,15,18H2,1-3H3,(H,33,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide has a molecular weight of 516.63 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11409740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).