N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

C28H37F2N3O2 — CID 58591457

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCCN3)c2)CCCCC1
InChIInChI=1S/C28H37F2N3O2/c1-19(34)33-26(15-20-13-23(29)17-24(30)14-20)27(35)18-32-28(10-3-2-4-11-28)22-8-5-7-21(16-22)25-9-6-12-31-25/h5,7-8,13-14,16-17,25-27,31-32,35H,2-4,6,9-12,15,18H2,1H3,(H,33,34)
InChIKeyGXEKDQJNHNNQDK-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.25
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 58591457) has the molecular formula C28H37F2N3O2 and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID58591457
Molecular FormulaC28H37F2N3O2
Molecular Weight485.62 g/mol
Exact Mass485.29
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCCN3)c2)CCCCC1
InChIInChI=1S/C28H37F2N3O2/c1-19(34)33-26(15-20-13-23(29)17-24(30)14-20)27(35)18-32-28(10-3-2-4-11-28)22-8-5-7-21(16-22)25-9-6-12-31-25/h5,7-8,13-14,16-17,25-27,31-32,35H,2-4,6,9-12,15,18H2,1H3,(H,33,34)
InChIKeyGXEKDQJNHNNQDK-UHFFFAOYSA-N
XLogP4.25
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
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-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58902122
N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591525
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (CID 58591457) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCCN3)c2)CCCCC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is GXEKDQJNHNNQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N3O2/c1-19(34)33-26(15-20-13-23(29)17-24(30)14-20)27(35)18-32-28(10-3-2-4-11-28)22-8-5-7-21(16-22)25-9-6-12-31-25/h5,7-8,13-14,16-17,25-27,31-32,35H,2-4,6,9-12,15,18H2,1H3,(H,33,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 485.62 g/mol, XLogP of 4.25, 9 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-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58591457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).