[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

C19H17F6N3OS — CID 22107997

IUPAC[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H17F6N3OS/c20-18(21,22)14-4-7-16(26-12-14)27-8-1-9-28(11-10-27)17(29)13-2-5-15(6-3-13)30-19(23,24)25/h2-7,12H,1,8-11H2
InChIKeyUBSYNBFASAGLHT-UHFFFAOYSA-N
MW449.42 g/mol
LogP5.06
Rot. Bonds3

About [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 22107997) has the molecular formula C19H17F6N3OS and a molecular weight of 449.42 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID22107997
Molecular FormulaC19H17F6N3OS
Molecular Weight449.42 g/mol
Exact Mass449.10
IUPAC Name[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H17F6N3OS/c20-18(21,22)14-4-7-16(26-12-14)27-8-1-9-28(11-10-27)17(29)13-2-5-15(6-3-13)30-19(23,24)25/h2-7,12H,1,8-11H2
InChIKeyUBSYNBFASAGLHT-UHFFFAOYSA-N
XLogP5.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
N-cyclopropyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 46628428
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide
CID 42857106

Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (CID 22107997) is [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is O=C(c1ccc(SC(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is UBSYNBFASAGLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3OS/c20-18(21,22)14-4-7-16(26-12-14)27-8-1-9-28(11-10-27)17(29)13-2-5-15(6-3-13)30-19(23,24)25/h2-7,12H,1,8-11H2.
What are the key properties of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 449.42 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 22107997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).