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

C24H26F2N2O2 — CID 68540572

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1
InChIInChI=1S/C24H26F2N2O2/c1-3-5-17-6-4-7-19(10-17)24(8-9-24)27-15-23(30)22(28-16(2)29)13-18-11-20(25)14-21(26)12-18/h4,6-7,10-12,14,22-23,27,30H,8-9,13,15H2,1-2H3,(H,28,29)
InChIKeyHLDHBLCYIPDANG-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.02
Rot. Bonds8

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

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (PubChem CID 68540572) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
PubChem CID68540572
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1
InChIInChI=1S/C24H26F2N2O2/c1-3-5-17-6-4-7-19(10-17)24(8-9-24)27-15-23(30)22(28-16(2)29)13-18-11-20(25)14-21(26)12-18/h4,6-7,10-12,14,22-23,27,30H,8-9,13,15H2,1-2H3,(H,28,29)
InChIKeyHLDHBLCYIPDANG-UHFFFAOYSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 21085147
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
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,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(furan-3-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68667805
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 21062895
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (CID 68540572) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is CC#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The InChIKey is HLDHBLCYIPDANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c1-3-5-17-6-4-7-19(10-17)24(8-9-24)27-15-23(30)22(28-16(2)29)13-18-11-20(25)14-21(26)12-18/h4,6-7,10-12,14,22-23,27,30H,8-9,13,15H2,1-2H3,(H,28,29).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide has a molecular weight of 412.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68540572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).