1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane

C18H19ClF3N3 — CID 3747957

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane
SMILESFC(F)(F)c1cc(C(c2ccncc2)N2CCCNCC2)ccc1Cl
InChIInChI=1S/C18H19ClF3N3/c19-16-3-2-14(12-15(16)18(20,21)22)17(13-4-7-24-8-5-13)25-10-1-6-23-9-11-25/h2-5,7-8,12,17,23H,1,6,9-11H2
InChIKeyIMKHIEODFVMTBW-UHFFFAOYSA-N
MW369.82 g/mol
LogP4.14
Rot. Bonds3

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane

1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane (PubChem CID 3747957) has the molecular formula C18H19ClF3N3 and a molecular weight of 369.82 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane
PubChem CID3747957
Molecular FormulaC18H19ClF3N3
Molecular Weight369.82 g/mol
Exact Mass369.12
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane
SMILESFC(F)(F)c1cc(C(c2ccncc2)N2CCCNCC2)ccc1Cl
InChIInChI=1S/C18H19ClF3N3/c19-16-3-2-14(12-15(16)18(20,21)22)17(13-4-7-24-8-5-13)25-10-1-6-23-9-11-25/h2-5,7-8,12,17,23H,1,6,9-11H2
InChIKeyIMKHIEODFVMTBW-UHFFFAOYSA-N
XLogP4.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 4295254
1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4585149
6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 3797211
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445
1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 3766799
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283521
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine
CID 171165458
1-[(S)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine
CID 171180022

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane (CID 3747957) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane is FC(F)(F)c1cc(C(c2ccncc2)N2CCCNCC2)ccc1Cl.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane?
The InChIKey is IMKHIEODFVMTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3/c19-16-3-2-14(12-15(16)18(20,21)22)17(13-4-7-24-8-5-13)25-10-1-6-23-9-11-25/h2-5,7-8,12,17,23H,1,6,9-11H2.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane has a molecular weight of 369.82 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3747957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).