N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

C25H30F2N2O2 — CID 68668407

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESC=C(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C25H30F2N2O2/c1-15(2)19-8-7-18-5-4-6-23(22(18)12-19)28-14-25(31)24(29-16(3)30)11-17-9-20(26)13-21(27)10-17/h7-10,12-13,23-25,28,31H,1,4-6,11,14H2,2-3H3,(H,29,30)/t23-,24-,25+/m0/s1
InChIKeyFVTUZGPHLWZYNU-CCDWMCETSA-N
MW428.52 g/mol
LogP4.07
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (PubChem CID 68668407) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
PubChem CID68668407
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESC=C(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C25H30F2N2O2/c1-15(2)19-8-7-18-5-4-6-23(22(18)12-19)28-14-25(31)24(29-16(3)30)11-17-9-20(26)13-21(27)10-17/h7-10,12-13,23-25,28,31H,1,4-6,11,14H2,2-3H3,(H,29,30)/t23-,24-,25+/m0/s1
InChIKeyFVTUZGPHLWZYNU-CCDWMCETSA-N
XLogP4.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[(2S,3R)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68536310
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]acetamide
CID 11634112
N-[4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3-fluoro-5-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 11546117
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667783
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 11562135
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667896
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667897

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (CID 68668407) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is C=C(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The InChIKey is FVTUZGPHLWZYNU-CCDWMCETSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-15(2)19-8-7-18-5-4-6-23(22(18)12-19)28-14-25(31)24(29-16(3)30)11-17-9-20(26)13-21(27)10-17/h7-10,12-13,23-25,28,31H,1,4-6,11,14H2,2-3H3,(H,29,30)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide has a molecular weight of 428.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68668407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).