N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine

C21H27F3N2O2S — CID 22279334

IUPACN-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine
SMILESC=CCN(C)CCCC#CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H27F3N2O2S/c1-3-14-25(2)15-6-4-5-7-18-12-16-26(17-13-18)29(27,28)20-10-8-19(9-11-20)21(22,23)24/h3,8-11,18H,1,4,6,12-17H2,2H3
InChIKeyPJAMYMTXGIOCFV-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.01
Rot. Bonds7

About N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine

N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine (PubChem CID 22279334) has the molecular formula C21H27F3N2O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine
PubChem CID22279334
Molecular FormulaC21H27F3N2O2S
Molecular Weight428.52 g/mol
Exact Mass428.17
IUPAC NameN-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine
SMILESC=CCN(C)CCCC#CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H27F3N2O2S/c1-3-14-25(2)15-6-4-5-7-18-12-16-26(17-13-18)29(27,28)20-10-8-19(9-11-20)21(22,23)24/h3,8-11,18H,1,4,6,12-17H2,2H3
InChIKeyPJAMYMTXGIOCFV-UHFFFAOYSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[4-[4-[methyl(propyl)amino]but-1-ynyl]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22567930
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CID 119978068
N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22310802
1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
CID 69199165
N-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]butanamide
CID 57390847
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446661
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 120552645
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine?
The IUPAC name of N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine (CID 22279334) is N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine.
What is the SMILES notation for N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine?
The canonical SMILES for N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine is C=CCN(C)CCCC#CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine?
The InChIKey is PJAMYMTXGIOCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2S/c1-3-14-25(2)15-6-4-5-7-18-12-16-26(17-13-18)29(27,28)20-10-8-19(9-11-20)21(22,23)24/h3,8-11,18H,1,4,6,12-17H2,2H3.
What are the key properties of N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine?
N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine has a molecular weight of 428.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-prop-2-enyl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pent-4-yn-1-amine is sourced from PubChem (CID 22279334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).