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

C27H26F3N3O3 — CID 135125530

IUPACN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2cccc(OC(F)(F)F)c2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C27H26F3N3O3/c1-16-12-25(32-22-8-5-9-23(15-22)36-27(28,29)30)24-14-20(10-11-26(24)33(16)18(3)35)19-6-4-7-21(13-19)31-17(2)34/h4-11,13-16,25,32H,12H2,1-3H3,(H,31,34)/t16-,25+/m0/s1
InChIKeyIBNQNVCZAGHBQI-IVCQMTBJSA-N
MW497.52 g/mol
LogP6.51
Rot. Bonds5

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

N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (PubChem CID 135125530) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
PubChem CID135125530
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2cccc(OC(F)(F)F)c2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C27H26F3N3O3/c1-16-12-25(32-22-8-5-9-23(15-22)36-27(28,29)30)24-14-20(10-11-26(24)33(16)18(3)35)19-6-4-7-21(13-19)31-17(2)34/h4-11,13-16,25,32H,12H2,1-3H3,(H,31,34)/t16-,25+/m0/s1
InChIKeyIBNQNVCZAGHBQI-IVCQMTBJSA-N
XLogP6.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (CID 135125530) is N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2cccc(OC(F)(F)F)c2)C[C@H](C)N3C(C)=O)c1.
What is the InChIKey of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The InChIKey is IBNQNVCZAGHBQI-IVCQMTBJSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-16-12-25(32-22-8-5-9-23(15-22)36-27(28,29)30)24-14-20(10-11-26(24)33(16)18(3)35)19-6-4-7-21(13-19)31-17(2)34/h4-11,13-16,25,32H,12H2,1-3H3,(H,31,34)/t16-,25+/m0/s1.
What are the key properties of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide has a molecular weight of 497.52 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[3-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 135125530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).