ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine

C29H47F2N3O2S2 — CID 143151480

IUPACethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine
SMILESCC.CC(C)(F)C(=O)O.CC(CC(N)Cc1ccccc1F)N1CCCC1.CNSc1ccc(SC)cc1
InChIInChI=1S/C15H23FN2.C8H11NS2.C4H7FO2.C2H6/c1-12(18-8-4-5-9-18)10-14(17)11-13-6-2-3-7-15(13)16;1-9-11-8-5-3-7(10-2)4-6-8;1-4(2,5)3(6)7;1-2/h2-3,6-7,12,14H,4-5,8-11,17H2,1H3;3-6,9H,1-2H3;1-2H3,(H,6,7);1-2H3
InChIKeyORHONASLHRFVIL-UHFFFAOYSA-N
MW571.84 g/mol
LogP7.05
Rot. Bonds9

About ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine

ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine (PubChem CID 143151480) has the molecular formula C29H47F2N3O2S2 and a molecular weight of 571.84 g/mol. Its IUPAC name is ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine.

Molecular Properties

Compound Nameethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine
PubChem CID143151480
Molecular FormulaC29H47F2N3O2S2
Molecular Weight571.84 g/mol
Exact Mass571.31
IUPAC Nameethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine
SMILESCC.CC(C)(F)C(=O)O.CC(CC(N)Cc1ccccc1F)N1CCCC1.CNSc1ccc(SC)cc1
InChIInChI=1S/C15H23FN2.C8H11NS2.C4H7FO2.C2H6/c1-12(18-8-4-5-9-18)10-14(17)11-13-6-2-3-7-15(13)16;1-9-11-8-5-3-7(10-2)4-6-8;1-4(2,5)3(6)7;1-2/h2-3,6-7,12,14H,4-5,8-11,17H2,1H3;3-6,9H,1-2H3;1-2H3,(H,6,7);1-2H3
InChIKeyORHONASLHRFVIL-UHFFFAOYSA-N
XLogP7.05
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine
CID 143151525
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)
CID 161486903
1-[4-[(2R)-1-(2-fluorophenyl)propan-2-yl]piperazin-1-yl]ethanone
CID 30980260
ethane;2-fluoro-2-methylbutane;1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;methoxymethane
CID 143151553
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
2-amino-3-(2-fluorophenyl)-N-methylpropanamide
CID 116850583
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 155171061
(3R)-3-amino-4-(2-fluorophenyl)-N-(1-methyl-4-phenylpiperidin-4-yl)butanamide
CID 44589879
1-[1-(2-fluorophenyl)propan-2-yl]-N-methylpiperidin-3-amine
CID 114832275
1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid
CID 114834790
(2R)-2-amino-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 58458324

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine?
The IUPAC name of ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine (CID 143151480) is ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine.
What is the SMILES notation for ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine?
The canonical SMILES for ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine is CC.CC(C)(F)C(=O)O.CC(CC(N)Cc1ccccc1F)N1CCCC1.CNSc1ccc(SC)cc1.
What is the InChIKey of ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine?
The InChIKey is ORHONASLHRFVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2.C8H11NS2.C4H7FO2.C2H6/c1-12(18-8-4-5-9-18)10-14(17)11-13-6-2-3-7-15(13)16;1-9-11-8-5-3-7(10-2)4-6-8;1-4(2,5)3(6)7;1-2/h2-3,6-7,12,14H,4-5,8-11,17H2,1H3;3-6,9H,1-2H3;1-2H3,(H,6,7);1-2H3.
What are the key properties of ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine?
ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine has a molecular weight of 571.84 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-2-methylpropanoic acid;1-(2-fluorophenyl)-4-pyrrolidin-1-ylpentan-2-amine;N-(4-methylsulfanylphenyl)sulfanylmethanamine is sourced from PubChem (CID 143151480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).