(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride

C19H29ClF3N5O — CID 68817543

IUPAC(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3cnc(C(F)(F)F)cn3)CC2)CC1.Cl
InChIInChI=1S/C19H28F3N5O.ClH/c1-14(2)25-6-3-7-27(11-10-25)18(28)15-4-8-26(9-5-15)17-13-23-16(12-24-17)19(20,21)22;/h12-15H,3-11H2,1-2H3;1H
InChIKeyIWFTVPPGIXKMEQ-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.08
Rot. Bonds3

About (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride

(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride (PubChem CID 68817543) has the molecular formula C19H29ClF3N5O and a molecular weight of 435.92 g/mol. Its IUPAC name is (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
PubChem CID68817543
Molecular FormulaC19H29ClF3N5O
Molecular Weight435.92 g/mol
Exact Mass435.20
IUPAC Name(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3cnc(C(F)(F)F)cn3)CC2)CC1.Cl
InChIInChI=1S/C19H28F3N5O.ClH/c1-14(2)25-6-3-7-27(11-10-25)18(28)15-4-8-26(9-5-15)17-13-23-16(12-24-17)19(20,21)22;/h12-15H,3-11H2,1-2H3;1H
InChIKeyIWFTVPPGIXKMEQ-UHFFFAOYSA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxamide
CID 3231148
[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 11165470
(4-Propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 57843641
[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
CID 68816636
(4-Propan-2-ylpiperazin-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 68817107
(3-Methyl-4-propan-2-ylpiperazin-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 69145456
(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
CID 142966294
2-[6-(Trifluoromethyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 168209842
1-[5-(Trifluoromethyl)pyrazin-2-yl]piperidine-4-carboxamide
CID 176212083
1-(3-cyanopyrazin-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 71995949
2,5-Dimethyl-3-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]pyrazine
CID 90651726
1-(3,6-dimethylpyrazin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 91648181

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride (CID 68817543) is (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride is CC(C)N1CCCN(C(=O)C2CCN(c3cnc(C(F)(F)F)cn3)CC2)CC1.Cl.
What is the InChIKey of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
The InChIKey is IWFTVPPGIXKMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O.ClH/c1-14(2)25-6-3-7-27(11-10-25)18(28)15-4-8-26(9-5-15)17-13-23-16(12-24-17)19(20,21)22;/h12-15H,3-11H2,1-2H3;1H.
What are the key properties of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride has a molecular weight of 435.92 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 68817543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).