N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide

C23H29F2N3O2 — CID 58909387

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cnc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C23H29F2N3O2/c1-3-15-9-19-20(26-12-15)5-4-6-21(19)27-13-23(30)22(28-14(2)29)10-16-7-17(24)11-18(25)8-16/h7-9,11-12,21-23,27,30H,3-6,10,13H2,1-2H3,(H,28,29)/t21?,22-,23+/m0/s1
InChIKeyPIZAQVAFBLJULS-ATTQYFOMSA-N
MW417.50 g/mol
LogP3.00
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 58909387) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID58909387
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cnc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIInChI=1S/C23H29F2N3O2/c1-3-15-9-19-20(26-12-15)5-4-6-21(19)27-13-23(30)22(28-14(2)29)10-16-7-17(24)11-18(25)8-16/h7-9,11-12,21-23,27,30H,3-6,10,13H2,1-2H3,(H,28,29)/t21?,22-,23+/m0/s1
InChIKeyPIZAQVAFBLJULS-ATTQYFOMSA-N
XLogP3.00
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[1-(3,5-difluorophenyl)-4-[[7-ethyl-5-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 11677832
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-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
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)-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-[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,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)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
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]-2,2-difluoroacetamide;hydrochloride
CID 68539118
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 58909387) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide is CCc1cnc2c(c1)C(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)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is PIZAQVAFBLJULS-ATTQYFOMSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c1-3-15-9-19-20(26-12-15)5-4-6-21(19)27-13-23(30)22(28-14(2)29)10-16-7-17(24)11-18(25)8-16/h7-9,11-12,21-23,27,30H,3-6,10,13H2,1-2H3,(H,28,29)/t21?,22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 417.50 g/mol, XLogP of 3.00, 8 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-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58909387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).