1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one

C27H29Cl2F3N2O — CID 162585607

IUPAC1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)cn1)N1CCc2c(Cl)c(C3CCC3)c(C3CCC3)c(Cl)c2C1
InChIInChI=1S/C27H29Cl2F3N2O/c28-25-20-12-13-34(22(35)9-3-8-19-11-10-18(14-33-19)27(30,31)32)15-21(20)26(29)24(17-6-2-7-17)23(25)16-4-1-5-16/h10-11,14,16-17H,1-9,12-13,15H2
InChIKeyXDECVFUHCPMVPH-UHFFFAOYSA-N
MW525.44 g/mol
LogP7.85
Rot. Bonds6

About 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one

1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one (PubChem CID 162585607) has the molecular formula C27H29Cl2F3N2O and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
PubChem CID162585607
Molecular FormulaC27H29Cl2F3N2O
Molecular Weight525.44 g/mol
Exact Mass524.16
IUPAC Name1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)cn1)N1CCc2c(Cl)c(C3CCC3)c(C3CCC3)c(Cl)c2C1
InChIInChI=1S/C27H29Cl2F3N2O/c28-25-20-12-13-34(22(35)9-3-8-19-11-10-18(14-33-19)27(30,31)32)15-21(20)26(29)24(17-6-2-7-17)23(25)16-4-1-5-16/h10-11,14,16-17H,1-9,12-13,15H2
InChIKeyXDECVFUHCPMVPH-UHFFFAOYSA-N
XLogP7.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 25138356
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
CID 25159845
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol
CID 143741055
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-2-pyridinyl)butan-1-one
CID 25159708
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol
CID 143741044
1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966557
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95759735
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966559
8-butanoyl-5-methyl-3-(trifluoromethyl)-9,10-dihydro-7H-pyrido[3,4-c][1,5]naphthyridin-6-one
CID 167173261
1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 134028786

Frequently Asked Questions

What is the IUPAC name of 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The IUPAC name of 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one (CID 162585607) is 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one.
What is the SMILES notation for 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The canonical SMILES for 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one is O=C(CCCc1ccc(C(F)(F)F)cn1)N1CCc2c(Cl)c(C3CCC3)c(C3CCC3)c(Cl)c2C1.
What is the InChIKey of 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The InChIKey is XDECVFUHCPMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F3N2O/c28-25-20-12-13-34(22(35)9-3-8-19-11-10-18(14-33-19)27(30,31)32)15-21(20)26(29)24(17-6-2-7-17)23(25)16-4-1-5-16/h10-11,14,16-17H,1-9,12-13,15H2.
What are the key properties of 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one has a molecular weight of 525.44 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one is sourced from PubChem (CID 162585607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).