1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C19H22F3N3 — CID 4586883

IUPAC1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCc1ccc(C(c2ccccc2C(F)(F)F)N2CCCNCC2)nc1
InChIInChI=1S/C19H22F3N3/c1-14-7-8-17(24-13-14)18(25-11-4-9-23-10-12-25)15-5-2-3-6-16(15)19(20,21)22/h2-3,5-8,13,18,23H,4,9-12H2,1H3
InChIKeySMKDZPNCAUQVHL-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.79
Rot. Bonds3

About 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 4586883) has the molecular formula C19H22F3N3 and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID4586883
Molecular FormulaC19H22F3N3
Molecular Weight349.40 g/mol
Exact Mass349.18
IUPAC Name1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCc1ccc(C(c2ccccc2C(F)(F)F)N2CCCNCC2)nc1
InChIInChI=1S/C19H22F3N3/c1-14-7-8-17(24-13-14)18(25-11-4-9-23-10-12-25)15-5-2-3-6-16(15)19(20,21)22/h2-3,5-8,13,18,23H,4,9-12H2,1H3
InChIKeySMKDZPNCAUQVHL-UHFFFAOYSA-N
XLogP3.79
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3251232
1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3567529
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[(5-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperazine
CID 5017511
1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 4594125
1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3815578
1-[(S)-phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 7047794
1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
CID 3580285
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3732221
1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3736042
1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 5106735

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 4586883) is 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is Cc1ccc(C(c2ccccc2C(F)(F)F)N2CCCNCC2)nc1.
What is the InChIKey of 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is SMKDZPNCAUQVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3/c1-14-7-8-17(24-13-14)18(25-11-4-9-23-10-12-25)15-5-2-3-6-16(15)19(20,21)22/h2-3,5-8,13,18,23H,4,9-12H2,1H3.
What are the key properties of 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 349.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 4586883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).