N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

C28H28F3N3O2 — CID 135141460

IUPACN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C28H28F3N3O2/c1-17-13-26(32-16-20-7-10-23(11-8-20)28(29,30)31)25-15-22(9-12-27(25)34(17)19(3)36)21-5-4-6-24(14-21)33-18(2)35/h4-12,14-15,17,26,32H,13,16H2,1-3H3,(H,33,35)/t17-,26+/m0/s1
InChIKeyYIHVCZHIHVJDFU-MRDQGFSESA-N
MW495.55 g/mol
LogP6.31
Rot. Bonds5

About N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (PubChem CID 135141460) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
PubChem CID135141460
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC NameN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C28H28F3N3O2/c1-17-13-26(32-16-20-7-10-23(11-8-20)28(29,30)31)25-15-22(9-12-27(25)34(17)19(3)36)21-5-4-6-24(14-21)33-18(2)35/h4-12,14-15,17,26,32H,13,16H2,1-3H3,(H,33,35)/t17-,26+/m0/s1
InChIKeyYIHVCZHIHVJDFU-MRDQGFSESA-N
XLogP6.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-(Methylaminomethyl)phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate
CID 52912223
1-[(2s,4r)-2-Methyl-4-(Phenylamino)-6-[4-(Piperidin-1-Ylmethyl)phenyl]-3,4-Dihydroquinolin-1(2h)-Yl]ethanone
CID 68161075
N-[(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)methyl]acetamide
CID 137641357
N-[[1-[[(5R)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]methyl]-N-phenylpropanamide
CID 122189396
N-[[(3R,4S)-1-methyl-4-phenyl-3,4-dihydro-2H-quinolin-3-yl]methyl]propanamide
CID 137631636
N-[(1-benzyl-3,4-dihydro-2H-quinolin-3-yl)methyl]acetamide
CID 137645887
N-[4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 23931783
ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10031215
(R)-N-(3-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)naphthalen-2-yl)acetamide
CID 10388824
1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
CID 11224817
N-(5-Ethyl-5,6-dihydro-phenanthridin-9-yl)-2,2,2-trifluoro-acetamide
CID 22288540
1-(2-Methyl-4-perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780162

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (CID 135141460) is N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H](C)N3C(C)=O)c1.
What is the InChIKey of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The InChIKey is YIHVCZHIHVJDFU-MRDQGFSESA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-17-13-26(32-16-20-7-10-23(11-8-20)28(29,30)31)25-15-22(9-12-27(25)34(17)19(3)36)21-5-4-6-24(14-21)33-18(2)35/h4-12,14-15,17,26,32H,13,16H2,1-3H3,(H,33,35)/t17-,26+/m0/s1.
What are the key properties of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide has a molecular weight of 495.55 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 135141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).