(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride

C18H26Cl2F3N3O2 — CID 119838208

IUPAC(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC(O)CN1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)14-4-2-13(3-5-14)12-23-6-1-7-24(9-8-23)17(26)16-10-15(25)11-22-16;;/h2-5,15-16,22,25H,1,6-12H2;2*1H
InChIKeyXANACDRRNFIRMO-UHFFFAOYSA-N
MW444.33 g/mol
LogP2.31
Rot. Bonds3

About (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride

(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride (PubChem CID 119838208) has the molecular formula C18H26Cl2F3N3O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
PubChem CID119838208
Molecular FormulaC18H26Cl2F3N3O2
Molecular Weight444.33 g/mol
Exact Mass443.14
IUPAC Name(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC(O)CN1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)14-4-2-13(3-5-14)12-23-6-1-7-24(9-8-23)17(26)16-10-15(25)11-22-16;;/h2-5,15-16,22,25H,1,6-12H2;2*1H
InChIKeyXANACDRRNFIRMO-UHFFFAOYSA-N
XLogP2.31
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119831321
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 124683941
(5-cyclopropylpyrazolidin-3-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 74658805
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
(4-hydroxypyrrolidin-2-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61261071
N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393
1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78866185
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119747793
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride (CID 119838208) is (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1CC(O)CN1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The InChIKey is XANACDRRNFIRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)14-4-2-13(3-5-14)12-23-6-1-7-24(9-8-23)17(26)16-10-15(25)11-22-16;;/h2-5,15-16,22,25H,1,6-12H2;2*1H.
What are the key properties of (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride has a molecular weight of 444.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119838208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).