1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C18H21F3N4 — CID 52523994

IUPAC1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESC[C@H](c1cccnc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H21F3N4/c1-14(15-4-2-7-22-12-15)24-8-3-9-25(11-10-24)17-6-5-16(13-23-17)18(19,20)21/h2,4-7,12-14H,3,8-11H2,1H3/t14-/m1/s1
InChIKeyAGAHKHVQLXEMRD-CQSZACIVSA-N
MW350.39 g/mol
LogP3.77
Rot. Bonds3

About 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 52523994) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID52523994
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESC[C@H](c1cccnc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H21F3N4/c1-14(15-4-2-7-22-12-15)24-8-3-9-25(11-10-24)17-6-5-16(13-23-17)18(19,20)21/h2,4-7,12-14H,3,8-11H2,1H3/t14-/m1/s1
InChIKeyAGAHKHVQLXEMRD-CQSZACIVSA-N
XLogP3.77
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 37139535
2-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041509
N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 46615203
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930
(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 31482613
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31370609
1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 42893259
1-(1-phenyltetrazol-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 9292723
1-(3-chloro-4-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352551

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 52523994) is 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is C[C@H](c1cccnc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is AGAHKHVQLXEMRD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-14(15-4-2-7-22-12-15)24-8-3-9-25(11-10-24)17-6-5-16(13-23-17)18(19,20)21/h2,4-7,12-14H,3,8-11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 350.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-pyridin-3-ylethyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 52523994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).