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

C25H33F2N3O2 — CID 68536310

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CN(C)C)cc21
InChIInChI=1S/C25H33F2N3O2/c1-16(31)29-24(12-18-9-20(26)13-21(27)10-18)25(32)14-28-23-6-4-5-19-8-7-17(11-22(19)23)15-30(2)3/h7-11,13,23-25,28,32H,4-6,12,14-15H2,1-3H3,(H,29,31)/t23-,24-,25+/m0/s1
InChIKeyRLOWRPRTCVVSKV-CCDWMCETSA-N
MW445.55 g/mol
LogP3.10
Rot. Bonds9

About 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

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 (PubChem CID 68536310) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68536310
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CN(C)C)cc21
InChIInChI=1S/C25H33F2N3O2/c1-16(31)29-24(12-18-9-20(26)13-21(27)10-18)25(32)14-28-23-6-4-5-19-8-7-17(11-22(19)23)15-30(2)3/h7-11,13,23-25,28,32H,4-6,12,14-15H2,1-3H3,(H,29,31)/t23-,24-,25+/m0/s1
InChIKeyRLOWRPRTCVVSKV-CCDWMCETSA-N
XLogP3.10
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
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-[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,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-[(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-[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-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide;hydrochloride
CID 68539118
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 58909475
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 87488010
N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 91448530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CN(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is RLOWRPRTCVVSKV-CCDWMCETSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-16(31)29-24(12-18-9-20(26)13-21(27)10-18)25(32)14-28-23-6-4-5-19-8-7-17(11-22(19)23)15-30(2)3/h7-11,13,23-25,28,32H,4-6,12,14-15H2,1-3H3,(H,29,31)/t23-,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.55 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68536310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).