N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide

C27H21BrF3N3O2 — CID 168803267

IUPACN-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
SMILESCc1ccc2c(C(=O)N[C@H]3CCCc4cc(Br)ccc43)c(Oc3cccc(C(F)(F)F)c3)nnc2c1
InChIInChI=1S/C27H21BrF3N3O2/c1-15-8-10-21-23(12-15)33-34-26(36-19-6-3-5-17(14-19)27(29,30)31)24(21)25(35)32-22-7-2-4-16-13-18(28)9-11-20(16)22/h3,5-6,8-14,22H,2,4,7H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyMTYRDUCXNXUAJL-QFIPXVFZSA-N
MW556.38 g/mol
LogP7.32
Rot. Bonds4

About N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide

N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide (PubChem CID 168803267) has the molecular formula C27H21BrF3N3O2 and a molecular weight of 556.38 g/mol. Its IUPAC name is N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
PubChem CID168803267
Molecular FormulaC27H21BrF3N3O2
Molecular Weight556.38 g/mol
Exact Mass555.08
IUPAC NameN-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
SMILESCc1ccc2c(C(=O)N[C@H]3CCCc4cc(Br)ccc43)c(Oc3cccc(C(F)(F)F)c3)nnc2c1
InChIInChI=1S/C27H21BrF3N3O2/c1-15-8-10-21-23(12-15)33-34-26(36-19-6-3-5-17(14-19)27(29,30)31)24(21)25(35)32-22-7-2-4-16-13-18(28)9-11-20(16)22/h3,5-6,8-14,22H,2,4,7H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyMTYRDUCXNXUAJL-QFIPXVFZSA-N
XLogP7.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
CID 162357785
N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357615
(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)carbamic acid
CID 118139241
3-[3-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]cinnoline-4-carboxamide
CID 168803266
ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
3-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4842813
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dimethylbenzamide
CID 133200269
N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide
CID 162357660
N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
CID 162357593
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 25477471
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357606
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The IUPAC name of N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide (CID 168803267) is N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The canonical SMILES for N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide is Cc1ccc2c(C(=O)N[C@H]3CCCc4cc(Br)ccc43)c(Oc3cccc(C(F)(F)F)c3)nnc2c1.
What is the InChIKey of N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The InChIKey is MTYRDUCXNXUAJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21BrF3N3O2/c1-15-8-10-21-23(12-15)33-34-26(36-19-6-3-5-17(14-19)27(29,30)31)24(21)25(35)32-22-7-2-4-16-13-18(28)9-11-20(16)22/h3,5-6,8-14,22H,2,4,7H2,1H3,(H,32,35)/t22-/m0/s1.
What are the key properties of N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide has a molecular weight of 556.38 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide is sourced from PubChem (CID 168803267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).