(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C19H19F4N3O — CID 22108115

IUPAC(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1F
InChIInChI=1S/C19H19F4N3O/c1-13-3-4-14(11-16(13)20)18(27)26-8-2-7-25(9-10-26)17-6-5-15(12-24-17)19(21,22)23/h3-6,11-12H,2,7-10H2,1H3
InChIKeyWABDGKJHNCSCBM-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.90
Rot. Bonds2

About (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 22108115) has the molecular formula C19H19F4N3O and a molecular weight of 381.37 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID22108115
Molecular FormulaC19H19F4N3O
Molecular Weight381.37 g/mol
Exact Mass381.15
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1F
InChIInChI=1S/C19H19F4N3O/c1-13-3-4-14(11-16(13)20)18(27)26-8-2-7-25(9-10-26)17-6-5-15(12-24-17)19(21,22)23/h3-6,11-12H,2,7-10H2,1H3
InChIKeyWABDGKJHNCSCBM-UHFFFAOYSA-N
XLogP3.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
[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
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
CID 154857578
6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414599
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 24630486
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 22108115) is (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WABDGKJHNCSCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O/c1-13-3-4-14(11-16(13)20)18(27)26-8-2-7-25(9-10-26)17-6-5-15(12-24-17)19(21,22)23/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 381.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 22108115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).