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

C23H28F2N2O3 — CID 10341947

IUPACN-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCOc1ccc2c(c1)[C@@H](NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C23H28F2N2O3/c1-14(28)27-22(10-15-8-17(24)11-18(25)9-15)23(29)13-26-21-5-3-4-16-6-7-19(30-2)12-20(16)21/h6-9,11-12,21-23,26,29H,3-5,10,13H2,1-2H3,(H,27,28)/t21-,22?,23+/m0/s1
InChIKeyGIBLVACOCVLBIP-OCESARCHSA-N
MW418.48 g/mol
LogP3.05
Rot. Bonds8

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

N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (PubChem CID 10341947) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
PubChem CID10341947
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC NameN-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCOc1ccc2c(c1)[C@@H](NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C23H28F2N2O3/c1-14(28)27-22(10-15-8-17(24)11-18(25)9-15)23(29)13-26-21-5-3-4-16-6-7-19(30-2)12-20(16)21/h6-9,11-12,21-23,26,29H,3-5,10,13H2,1-2H3,(H,27,28)/t21-,22?,23+/m0/s1
InChIKeyGIBLVACOCVLBIP-OCESARCHSA-N
XLogP3.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[(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
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-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The IUPAC name of 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) is N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is COc1ccc2c(c1)[C@@H](NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(C)=O)CCC2.
What is the InChIKey of N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The InChIKey is GIBLVACOCVLBIP-OCESARCHSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-14(28)27-22(10-15-8-17(24)11-18(25)9-15)23(29)13-26-21-5-3-4-16-6-7-19(30-2)12-20(16)21/h6-9,11-12,21-23,26,29H,3-5,10,13H2,1-2H3,(H,27,28)/t21-,22?,23+/m0/s1.
What are the key properties of N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 10341947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).