morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride

C22H33ClF3N5O2 — CID 24736958

IUPACmorpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.O=C(N1CCOCC1)N1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H32F3N5O2.ClH/c23-22(24,25)20-3-2-18(16-26-20)17-27-8-4-19(5-9-27)28-6-1-7-29(11-10-28)21(31)30-12-14-32-15-13-30;/h2-3,16,19H,1,4-15,17H2;1H
InChIKeyBFNSSTBGJHXNHO-UHFFFAOYSA-N
MW491.99 g/mol
LogP2.95
Rot. Bonds3

About morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride

morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 24736958) has the molecular formula C22H33ClF3N5O2 and a molecular weight of 491.99 g/mol. Its IUPAC name is morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID24736958
Molecular FormulaC22H33ClF3N5O2
Molecular Weight491.99 g/mol
Exact Mass491.23
IUPAC Namemorpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.O=C(N1CCOCC1)N1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H32F3N5O2.ClH/c23-22(24,25)20-3-2-18(16-26-20)17-27-8-4-19(5-9-27)28-6-1-7-29(11-10-28)21(31)30-12-14-32-15-13-30;/h2-3,16,19H,1,4-15,17H2;1H
InChIKeyBFNSSTBGJHXNHO-UHFFFAOYSA-N
XLogP2.95
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.99
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride 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

4-[[5-(Morpholin-4-ylmethyl)-2-pyridinyl]methyl]morpholine
CID 127044647
US10858373, Example 16
CID 135238514
N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-N'-phenylurea
CID 3240651
N-cyclohexyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea
CID 16193609
3-(2,6-Difluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea
CID 122176478
(4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134809823
(2S)-2-[4-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 97158990
1-Methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-(2-morpholin-4-ylethyl)urea
CID 119045789
N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]morpholine-4-carboxamide
CID 125435136
N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-(morpholine-4-carbonyl)piperidine-4-carboxamide
CID 126472459
6,6-difluoro-N-[(4-methylpyridin-2-yl)methyl]-1,4-oxazepane-4-carboxamide
CID 136547260
(2S,6R)-2,6-dimethyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]ethyl]morpholine-4-carboxamide
CID 136580795

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 24736958) is morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cl.O=C(N1CCOCC1)N1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is BFNSSTBGJHXNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N5O2.ClH/c23-22(24,25)20-3-2-18(16-26-20)17-27-8-4-19(5-9-27)28-6-1-7-29(11-10-28)21(31)30-12-14-32-15-13-30;/h2-3,16,19H,1,4-15,17H2;1H.
What are the key properties of morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride?
morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 491.99 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 24736958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).