N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

C24H31F2N3O2 — CID 68534506

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCN2C
InChIInChI=1S/C24H31F2N3O2/c1-4-16-5-6-23-20(11-16)21(7-8-29(23)3)27-14-24(31)22(28-15(2)30)12-17-9-18(25)13-19(26)10-17/h5-6,9-11,13,21-22,24,27,31H,4,7-8,12,14H2,1-3H3,(H,28,30)/t21?,22-,24-/m0/s1
InChIKeyAWLCLBGTISFMBL-OVOHSDETSA-N
MW431.53 g/mol
LogP3.11
Rot. Bonds8

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68534506) has the molecular formula C24H31F2N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68534506
Molecular FormulaC24H31F2N3O2
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCN2C
InChIInChI=1S/C24H31F2N3O2/c1-4-16-5-6-23-20(11-16)21(7-8-29(23)3)27-14-24(31)22(28-15(2)30)12-17-9-18(25)13-19(26)10-17/h5-6,9-11,13,21-22,24,27,31H,4,7-8,12,14H2,1-3H3,(H,28,30)/t21?,22-,24-/m0/s1
InChIKeyAWLCLBGTISFMBL-OVOHSDETSA-N
XLogP3.11
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.11
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-[(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,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87535647
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)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58909297
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
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-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644224
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-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide
CID 68536139

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 68534506) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCN2C.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is AWLCLBGTISFMBL-OVOHSDETSA-N. The full InChI is InChI=1S/C24H31F2N3O2/c1-4-16-5-6-23-20(11-16)21(7-8-29(23)3)27-14-24(31)22(28-15(2)30)12-17-9-18(25)13-19(26)10-17/h5-6,9-11,13,21-22,24,27,31H,4,7-8,12,14H2,1-3H3,(H,28,30)/t21?,22-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 431.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68534506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).