[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone

C21H21ClF3N3O — CID 167831126

IUPAC[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2Cc3ccccc3C(C(F)(F)F)C2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C21H21ClF3N3O/c22-18-10-15(20(29)27-8-4-1-5-9-27)11-26-19(18)28-12-14-6-2-3-7-16(14)17(13-28)21(23,24)25/h2-3,6-7,10-11,17H,1,4-5,8-9,12-13H2
InChIKeyJGNPBBMISAONOY-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.03
Rot. Bonds2

About [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 167831126) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID167831126
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2Cc3ccccc3C(C(F)(F)F)C2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C21H21ClF3N3O/c22-18-10-15(20(29)27-8-4-1-5-9-27)11-26-19(18)28-12-14-6-2-3-7-16(14)17(13-28)21(23,24)25/h2-3,6-7,10-11,17H,1,4-5,8-9,12-13H2
InChIKeyJGNPBBMISAONOY-UHFFFAOYSA-N
XLogP5.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
[6-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 96572522
[5-chloro-6-[2-(2-methylphenyl)morpholin-4-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133354115
[6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 133322869
[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 133309019
[5-chloro-6-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133450569
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 56584912
[5-chloro-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133327550
[5-chloro-6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270898
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
[5-chloro-6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271248
[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225533

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 167831126) is [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cnc(N2Cc3ccccc3C(C(F)(F)F)C2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is JGNPBBMISAONOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c22-18-10-15(20(29)27-8-4-1-5-9-27)11-26-19(18)28-12-14-6-2-3-7-16(14)17(13-28)21(23,24)25/h2-3,6-7,10-11,17H,1,4-5,8-9,12-13H2.
What are the key properties of [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 423.87 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 167831126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).