4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol

C25H32F2N2OSi — CID 21062895

IUPAC4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol
SMILESCNC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C#C[Si](C)(C)C)c2)CC1
InChIInChI=1S/C25H32F2N2OSi/c1-28-23(15-19-13-21(26)16-22(27)14-19)24(30)17-29-25(9-10-25)20-7-5-6-18(12-20)8-11-31(2,3)4/h5-7,12-14,16,23-24,28-30H,9-10,15,17H2,1-4H3
InChIKeyYDWNSRMIZDXYER-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.96
Rot. Bonds8

About 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol

4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol (PubChem CID 21062895) has the molecular formula C25H32F2N2OSi and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol
PubChem CID21062895
Molecular FormulaC25H32F2N2OSi
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol
SMILESCNC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C#C[Si](C)(C)C)c2)CC1
InChIInChI=1S/C25H32F2N2OSi/c1-28-23(15-19-13-21(26)16-22(27)14-19)24(30)17-29-25(9-10-25)20-7-5-6-18(12-20)8-11-31(2,3)4/h5-7,12-14,16,23-24,28-30H,9-10,15,17H2,1-4H3
InChIKeyYDWNSRMIZDXYER-UHFFFAOYSA-N
XLogP3.96
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 21085147
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide
CID 58802888
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
CID 143107577
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(furan-3-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68667805
2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 57462798
[(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)-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-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]butanediamide
CID 21085256

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol (CID 21062895) is 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol is CNC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C#C[Si](C)(C)C)c2)CC1.
What is the InChIKey of 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol?
The InChIKey is YDWNSRMIZDXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2OSi/c1-28-23(15-19-13-21(26)16-22(27)14-19)24(30)17-29-25(9-10-25)20-7-5-6-18(12-20)8-11-31(2,3)4/h5-7,12-14,16,23-24,28-30H,9-10,15,17H2,1-4H3.
What are the key properties of 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol?
4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol has a molecular weight of 442.63 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol is sourced from PubChem (CID 21062895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).