N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C25H32F2N2O2 — CID 69471470

IUPACN-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCC(C)c1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1
InChIInChI=1S/C25H32F2N2O2/c1-4-16(2)19-6-5-7-20(13-19)25(8-9-25)28-15-24(31)23(29-17(3)30)12-18-10-21(26)14-22(27)11-18/h5-7,10-11,13-14,16,23-24,28,31H,4,8-9,12,15H2,1-3H3,(H,29,30)/t16?,23-,24-/m0/s1
InChIKeyDDBGLDFVFAYTEW-XVIIWGICSA-N
MW430.54 g/mol
LogP4.17
Rot. Bonds10

About N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 69471470) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID69471470
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC NameN-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCC(C)c1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1
InChIInChI=1S/C25H32F2N2O2/c1-4-16(2)19-6-5-7-20(13-19)25(8-9-25)28-15-24(31)23(29-17(3)30)12-18-10-21(26)14-22(27)11-18/h5-7,10-11,13-14,16,23-24,28,31H,4,8-9,12,15H2,1-3H3,(H,29,30)/t16?,23-,24-/m0/s1
InChIKeyDDBGLDFVFAYTEW-XVIIWGICSA-N
XLogP4.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
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,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-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
[(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-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(furan-3-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68667805
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide;ethyl acetate
CID 162136939
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 69471470) is N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CCC(C)c1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1.
What is the InChIKey of N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is DDBGLDFVFAYTEW-XVIIWGICSA-N. The full InChI is InChI=1S/C25H32F2N2O2/c1-4-16(2)19-6-5-7-20(13-19)25(8-9-25)28-15-24(31)23(29-17(3)30)12-18-10-21(26)14-22(27)11-18/h5-7,10-11,13-14,16,23-24,28,31H,4,8-9,12,15H2,1-3H3,(H,29,30)/t16?,23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 430.54 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 69471470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).