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

C19H20F3N3O — CID 133335211

IUPAC(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(c3cc(C(F)(F)F)ccn3)CC2)c1
InChIInChI=1S/C19H20F3N3O/c1-14-4-2-5-15(12-14)18(26)25-9-3-8-24(10-11-25)17-13-16(6-7-23-17)19(20,21)22/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyVCMYDAPWVINCJO-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.76
Rot. Bonds2

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

(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 133335211) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID133335211
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(c3cc(C(F)(F)F)ccn3)CC2)c1
InChIInChI=1S/C19H20F3N3O/c1-14-4-2-5-15(12-14)18(26)25-9-3-8-24(10-11-25)17-13-16(6-7-23-17)19(20,21)22/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyVCMYDAPWVINCJO-UHFFFAOYSA-N
XLogP3.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 75373060
(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154919125
(3-methylphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702517
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
(5-methyl-1,2-thiazol-3-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 154857579
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
anthracen-9-yl-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 10410706
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121113768
4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818106
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 133335211) is (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(c3cc(C(F)(F)F)ccn3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VCMYDAPWVINCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O/c1-14-4-2-5-15(12-14)18(26)25-9-3-8-24(10-11-25)17-13-16(6-7-23-17)19(20,21)22/h2,4-7,12-13H,3,8-11H2,1H3.
What are the key properties of (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 363.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133335211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).