[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride

C19H29ClF3N5O — CID 68816636

IUPAC[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)C2CCN(c3cnc(C(F)(F)F)cn3)CC2)C[C@@H]1C.Cl
InChIInChI=1S/C19H28F3N5O.ClH/c1-13(2)27-9-8-26(12-14(27)3)18(28)15-4-6-25(7-5-15)17-11-23-16(10-24-17)19(20,21)22;/h10-11,13-15H,4-9,12H2,1-3H3;1H/t14-;/m0./s1
InChIKeyAMMCPMMFMSBWGW-UQKRIMTDSA-N
MW435.92 g/mol
LogP3.07
Rot. Bonds3

About [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride

[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride (PubChem CID 68816636) has the molecular formula C19H29ClF3N5O and a molecular weight of 435.92 g/mol. Its IUPAC name is [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
PubChem CID68816636
Molecular FormulaC19H29ClF3N5O
Molecular Weight435.92 g/mol
Exact Mass435.20
IUPAC Name[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
SMILESCC(C)N1CCN(C(=O)C2CCN(c3cnc(C(F)(F)F)cn3)CC2)C[C@@H]1C.Cl
InChIInChI=1S/C19H28F3N5O.ClH/c1-13(2)27-9-8-26(12-14(27)3)18(28)15-4-6-25(7-5-15)17-11-23-16(10-24-17)19(20,21)22;/h10-11,13-15H,4-9,12H2,1-3H3;1H/t14-;/m0./s1
InChIKeyAMMCPMMFMSBWGW-UQKRIMTDSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxamide
CID 3231148
(6S)-8-(3,6-dimethylpyrazin-2-yl)-2-propan-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 96579994
9-(3,6-dimethylpyrazin-2-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97136804
[(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
(4-Propan-2-ylpiperazin-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 68817107
(4-Propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
CID 68817543
(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
(2R,6R)-2-cyclopentyl-6-methyl-N-(2-piperidin-4-ylethyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 156468289
(2R,6S)-N-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704658
(2R,6S)-N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704687

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride (CID 68816636) is [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride is CC(C)N1CCN(C(=O)C2CCN(c3cnc(C(F)(F)F)cn3)CC2)C[C@@H]1C.Cl.
What is the InChIKey of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
The InChIKey is AMMCPMMFMSBWGW-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H28F3N5O.ClH/c1-13(2)27-9-8-26(12-14(27)3)18(28)15-4-6-25(7-5-15)17-11-23-16(10-24-17)19(20,21)22;/h10-11,13-15H,4-9,12H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride?
[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride has a molecular weight of 435.92 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 68816636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).