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

C19H21ClF3N3 — CID 3251232

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)nc1
InChIInChI=1S/C19H21ClF3N3/c1-13-3-6-17(25-12-13)18(26-9-2-7-24-8-10-26)15-11-14(19(21,22)23)4-5-16(15)20/h3-6,11-12,18,24H,2,7-10H2,1H3
InChIKeyDNIYRNUARNDWJH-UHFFFAOYSA-N
MW383.85 g/mol
LogP4.45
Rot. Bonds3

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 3251232) has the molecular formula C19H21ClF3N3 and a molecular weight of 383.85 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID3251232
Molecular FormulaC19H21ClF3N3
Molecular Weight383.85 g/mol
Exact Mass383.14
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)nc1
InChIInChI=1S/C19H21ClF3N3/c1-13-3-6-17(25-12-13)18(26-9-2-7-24-8-10-26)15-11-14(19(21,22)23)4-5-16(15)20/h3-6,11-12,18,24H,2,7-10H2,1H3
InChIKeyDNIYRNUARNDWJH-UHFFFAOYSA-N
XLogP4.45
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3567529
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4586883
1-[(2,4-dichlorophenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 4594125
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3712286
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperazine
CID 3973688
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 3251232) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane is Cc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)nc1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is DNIYRNUARNDWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3/c1-13-3-6-17(25-12-13)18(26-9-2-7-24-8-10-26)15-11-14(19(21,22)23)4-5-16(15)20/h3-6,11-12,18,24H,2,7-10H2,1H3.
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 383.85 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3251232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).