(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C22H24F3N3O2 — CID 47080233

IUPAC(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2c(cc1O)CCCC2)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H24F3N3O2/c23-22(24,25)17-6-7-20(26-14-17)27-8-3-9-28(11-10-27)21(30)18-12-15-4-1-2-5-16(15)13-19(18)29/h6-7,12-14,29H,1-5,8-11H2
InChIKeyGUNBIWRMCUHHNI-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.04
Rot. Bonds2

About (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 47080233) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID47080233
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2c(cc1O)CCCC2)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H24F3N3O2/c23-22(24,25)17-6-7-20(26-14-17)27-8-3-9-28(11-10-27)21(30)18-12-15-4-1-2-5-16(15)13-19(18)29/h6-7,12-14,29H,1-5,8-11H2
InChIKeyGUNBIWRMCUHHNI-UHFFFAOYSA-N
XLogP4.04
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
5,6,7,8-tetrahydrocinnolin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 146080311
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414599

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 47080233) is (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(c1cc2c(cc1O)CCCC2)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is GUNBIWRMCUHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c23-22(24,25)17-6-7-20(26-14-17)27-8-3-9-28(11-10-27)21(30)18-12-15-4-1-2-5-16(15)13-19(18)29/h6-7,12-14,29H,1-5,8-11H2.
What are the key properties of (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 419.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 47080233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).